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(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]methyl}cyclohexyl]formamido}butanoic acid
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ChemBase ID:
210278
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Molecular Formular:
C27H41N3O6S
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Molecular Mass:
535.69594
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Monoisotopic Mass:
535.27160705
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SMILES and InChIs
SMILES:
C(=O)(N[C@H](C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC1)Cc1ccccc1)OC(C)(C)C
Canonical SMILES:
CSCC[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C27H41N3O6S/c1-27(2,3)36-26(35)30-22(16-18-8-6-5-7-9-18)24(32)28-17-19-10-12-20(13-11-19)23(31)29-21(25(33)34)14-15-37-4/h5-9,19-22H,10-17H2,1-4H3,(H,28,32)(H,29,31)(H,30,35)(H,33,34)/t19-,20-,21-,22-/m0/s1
InChIKey:
YWTJKDAHNKCVMH-CMOCDZPBSA-N
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Cite this record
CBID:210278 http://www.chembase.cn/molecule-210278.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]methyl}cyclohexyl]formamido}butanoic acid
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IUPAC Traditional name
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(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido]methyl}cyclohexyl]formamido}butanoic 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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4.1186705
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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2.042411
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LogD (pH = 7.4)
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0.3512508
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Log P
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3.438383
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Molar Refractivity
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143.0792 cm3
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Polarizability
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56.208004 Å3
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Polar Surface Area
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133.83 Å2
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Rotatable Bonds
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14
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent