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[ CAS No. 15891-49-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15891-49-3
Chemical Structure| 15891-49-3
Structure of 15891-49-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 15891-49-3 ]

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Product Details of [ 15891-49-3 ]

CAS No. :15891-49-3 MDL No. :MFCD00151961
Formula : C8H15NO3 Boiling Point : No data available
Linear Structure Formula :- InChI Key :JDMCEGLQFSOMQH-ZETCQYMHSA-N
M.W : 173.21 Pubchem ID :6995109
Synonyms :
Chemical Name :(S)-2-Acetamidohexanoic acid

Calculated chemistry of [ 15891-49-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 45.34
TPSA : 66.4 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 0.53
Log Po/w (SILICOS-IT) : 0.54
Consensus Log Po/w : 0.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.81
Solubility : 27.0 mg/ml ; 0.156 mol/l
Class : Very soluble
Log S (Ali) : -1.42
Solubility : 6.54 mg/ml ; 0.0378 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.29
Solubility : 8.94 mg/ml ; 0.0516 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.85

Safety of [ 15891-49-3 ]

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

Application In Synthesis of [ 15891-49-3 ]

* 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 [ 15891-49-3 ]

[ 15891-49-3 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 327-57-1 ]
  • [ 108-24-7 ]
  • [ 15891-49-3 ]
  • 2
  • [ 15891-49-3 ]
  • [ 327-57-1 ]
  • 3
  • [ 15891-49-3 ]
  • [ 10466-56-5 ]
  • (S)-2-Acetylamino-hexanoic acid ((1S,2S)-1-carbamoyl-2-methyl-butyl)-amide [ No CAS ]
  • 4
  • [ 56247-43-9 ]
  • [ 15891-49-3 ]
  • [ 79357-49-6 ]
  • 6
  • [ 15891-49-3 ]
  • [ 35661-39-3 ]
  • [ 119831-72-0 ]
  • [ 86123-10-6 ]
  • [ 109425-51-6 ]
  • [ 143824-78-6 ]
  • [ 448944-47-6 ]
YieldReaction ConditionsOperation in experiment
This peptide is synthesized by solid-support synthesis with a Rink amide-type resin, the functionalization of which is between 0.3 and 0.6 mmol/g of resin.Firstly, the Rink amide resin is prepared by washing with DMF (2 washes) and then the deprotection is performed as described below. For each amino acid to be coupled, the steps consisting in coupling of the amino acid, washing of the resin, deprotection of the amine function of the main chain of the amino acid, and again washing of the resin are repeated.Coupling: 2 equivalents of BOP (or HBTU), 2 equivalents of DIEA (or NMM) and 2 equivalents of Fmoc-AA-OH for 2 hours in DMF.Washing: 2 washes with DMF, 1 wash with methanol, 2 washes with dichloromethane and 1 wash with DMF.Deprotection: 80/20 DMF/piperidine mixture with 2% of ethanediol (free-radical scavenger), once for 3 minutes, and then 7 minutes.Washing: (idem above).After the various amino acid couplings, the peptide is cleaved from the resin using a 50/50 TFA/dichloromethane mixture with 2% of ethanediol, for 1 h 30 min.The dichloromethane and the TFA are evaporated off under a stream of nitrogen, and then precipitation with diethyl ether and purification of preparative liquid chromatography, with a C18 reverse-phase column, are performed.The synthesis of Ac-Nle-Ala-His-DPhe-Arg-Trp-NH2 is carried out with the following protected amino acids (Fmoc-AA-OH): Fmoc-Trp(Boc)-OH Fmoc-Arg(Pmc)-OH Fmoc-DPhe-OH Fmoc-His(Trt)-OH Fmoc-Ala-OH Ac-Nle-OH Abbreviations: Fmoc: 9-fluorenylmethoxycarbonyl TFA: trifluoroacetic acid DMF: dimethylformamide BOP: 1-benzotriazolyloxytris(dimethylamino)-phosphonium hexafluorophosphate HBTU: 2-(1H-benzotriazole-1-yl)-1,1,3,3-tetra-methyluronium hexafluorophosphate DIEA: diisopropylethylamine NMM: N-methylmorpholine
  • 7
  • [ 15891-49-3 ]
  • [ 1182213-99-5 ]
  • [ 1182214-00-1 ]
  • [ 1182214-01-2 ]
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