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(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-3-phenylpropanoic acid
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ChemBase ID:
795709
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Molecular Formular:
C23H28N2O5
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Molecular Mass:
412.47882
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Monoisotopic Mass:
412.19982201
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SMILES and InChIs
SMILES:
C(=O)([C@H](Cc1ccccc1)NC(=O)[C@H]([C@H](CC)C)NC(=O)OCc1ccccc1)O
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)OCc1ccccc1)C
InChI:
InChI=1S/C23H28N2O5/c1-3-16(2)20(25-23(29)30-15-18-12-8-5-9-13-18)21(26)24-19(22(27)28)14-17-10-6-4-7-11-17/h4-13,16,19-20H,3,14-15H2,1-2H3,(H,24,26)(H,25,29)(H,27,28)/t16-,19-,20-/m0/s1
InChIKey:
ARWIWKBRNYMFJM-VDGAXYAQSA-N
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Cite this record
CBID:795709 http://www.chembase.cn/molecule-795709.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-3-phenylpropanoic acid
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IUPAC Traditional name
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(2S)-2-[(2S,3S)-2-{[(benzyloxy)carbonyl]amino}-3-methylpentanamido]-3-phenylpropanoic acid
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Synonyms
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(S)-2-((2S,3S)-2-(((Benzyloxy)carbonyl)aMino)-3-MethylpentanaMido)-3-phenylpropanoic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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3.9202151
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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2.4495542
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LogD (pH = 7.4)
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0.83274055
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Log P
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4.035771
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Molar Refractivity
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111.6903 cm3
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Polarizability
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43.808968 Å3
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Polar Surface Area
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104.73 Å2
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Rotatable Bonds
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11
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Purity
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98%
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent