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164266188 molecular structure
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(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]methyl}cyclohexyl]formamido}butanoic acid

ChemBase ID: 210278
Molecular Formular: C27H41N3O6S
Molecular Mass: 535.69594
Monoisotopic Mass: 535.27160705
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

Cite this record

CBID:210278 http://www.chembase.cn/molecule-210278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]methyl}cyclohexyl]formamido}butanoic acid
IUPAC Traditional name
(2S)-4-(methylsulfanyl)-2-{[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido]methyl}cyclohexyl]formamido}butanoic acid
PubChem SID
164266188
PubChem CID
16403216

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403216 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.1186705  H Acceptors
H Donor LogD (pH = 5.5) 2.042411 
LogD (pH = 7.4) 0.3512508  Log P 3.438383 
Molar Refractivity 143.0792 cm3 Polarizability 56.208004 Å3
Polar Surface Area 133.83 Å2 Rotatable Bonds 14 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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