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[ CAS No. 4125-98-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4125-98-8
Chemical Structure| 4125-98-8
Structure of 4125-98-8 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4125-98-8 ]

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Product Details of [ 4125-98-8 ]

CAS No. :4125-98-8 MDL No. :MFCD00037755
Formula : C7H15NO2 Boiling Point : No data available
Linear Structure Formula :HN(CH3)CH(COOH)CHCH3CH2CH3 InChI Key :KSPIYJQBLVDRRI-WDSKDSINSA-N
M.W : 145.20 Pubchem ID :5288628
Synonyms :
Chemical Name :(2S,3S)-3-Methyl-2-(methylamino)pentanoic acid

Calculated chemistry of [ 4125-98-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.34
TPSA : 49.33 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.53
Log Po/w (XLOGP3) : -1.67
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : -1.47
Log Po/w (SILICOS-IT) : 0.32
Consensus Log Po/w : -0.12

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.58
Solubility : 547.0 mg/ml ; 3.77 mol/l
Class : Highly soluble
Log S (Ali) : 1.15
Solubility : 2030.0 mg/ml ; 14.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.95
Solubility : 16.4 mg/ml ; 0.113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 4125-98-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4125-98-8 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 4125-98-8 ]

[ 4125-98-8 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 4125-98-8 ]
  • [ 82911-69-1 ]
  • [ 138775-22-1 ]
  • 2
  • pembamide [ No CAS ]
  • [ 56-41-7 ]
  • [ 72-18-4 ]
  • [ 2480-23-1 ]
  • [ 73-32-5 ]
  • [ 4125-98-8 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water; at 110℃; for 18h; Compound 1 (0.4 mg) was hydrolyzed with 0.5 mL of 6N HCl at 110 C for 18 h. Excess aqueous HCl was removed under a N2 stream.
  • 3
  • urumamide [ No CAS ]
  • [ 3913-67-5 ]
  • [ 72-18-4 ]
  • [ 17407-56-6 ]
  • [ 2480-23-1 ]
  • [ 61-90-5 ]
  • [ 3060-46-6 ]
  • [ 4125-98-8 ]
  • [ 147-85-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water; at 110℃; for 24h; Urumamide (1) (0.7 mg) was treated with 9 N HCl (100 L) for 24 h at 110 C. The hydrolyzed product was evaporated to dryness and could be separated into each component by HPLC. [Cosmosil 5C18-PAQ (4.6 × 250 mm); flowrate, 1.0 mL/min; detection at 215 nm; solvent H2O. Retention times (min) of components: N-Me-Ala (tR = 3.0 min), Pro(tR = 3.2 min), Val (tR = 3.4 min), N-Me-Val (tR = 3.7 min), Leu (tR = 4.8 min), N-Me-Ile (tR = 5.3 min), N-Me-Leu (tR =6.0 min)].
  • 4
  • odobromoamide [ No CAS ]
  • [ 72-18-4 ]
  • [ 17407-55-5 ]
  • [ 2480-23-1 ]
  • [ 4125-98-8 ]
  • [ 147-85-3 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In water; at 105℃; for 12h; Absolute Configurations of Amino Acid Residues in 1.Odobromoamide (1, 1.2 mg) was treated with 5 M HCl (0.5mL) at 105 C for 12 h. The hydrolysate was concentrated todryness and partitioned between H2O and EtOAc. The aqueouslayer was subjected to HPLC [Cosmosil HILIC (4.6 250mm), MeCN/10 mM AcONH4 = 85:15 at 1.0 mL/min, UV detection at 215 nm] to yield N-Me-Ile, N-Me-Val, Hmba, Val andPro. Each amino acid expect for Hmba was added with 0.1%solution of Nα-(5-fluoro-2,4-dinitrophenyl)-L-alaninamide (LFDAA, Marfey’s reagent, 200 L) in acetone and 0.5 MNaHCO3 (100 L) followed by heating at 40 C for 90 min.After cooling to room temperature, the reaction mixture wasneutralized with 2 M HCl (25 L) and diluted with MeOH(300 L). The solution was subjected to reversed-phase HPLC[Cosmosil 5C18-AR-II (4.6 250 mm), MeOH/20 mM AcONa = 60:40 (solvent A) or 50:50 (solvent B) at 1.0 mL/min,UV detection at 340 nm]. The L-FDAA derivatives of standardamino acids were prepared by the same procedure. The retention times (min) of the authentic standards were as follows: LN-Me-Ile (6.6), L-allo-N-Me-Ile (6.9), D-N-Me-Ile (11.6), Dallo-N-Me-Ile (12.2), L-N-Me-Val (5.3) and D-N-Me-Val (8.5)in solvent A, L-Val (6.8), D-Val (18.3), L-Pro (4.9) and D-Pro(6.5) in solvent B. The retention times and ESIMS product ions(m/z [M+Na]+) of the L-FDAA derivatives of N-Me-Ile and NMe-Val from the hydrolysate were 6.6 min (420.1) and 5.3 min(406.1) in solvent A, respectively, proving the configurationsof N-Me-Ile and N-Me-Val were L. The retention times andESIMS product ions (m/z [M+Na]+) of the L-FDAA derivatives of Val and Pro from the hydrolysate were 6.8 min (392.1)and 4.9 min (390.1) in solvent B, respectively, proving theconfigurations of Val and Pro were L
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