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164266171 molecular structure
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(1r,4r)-4-{[(2S)-2-{[(4R)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidin-4-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic acid

ChemBase ID: 210261
Molecular Formular: C20H33N3O6S
Molecular Mass: 443.55752
Monoisotopic Mass: 443.20900679
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)C)CSC1
Canonical SMILES:
O=C([C@@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
InChI:
InChI=1S/C20H33N3O6S/c1-12(16(24)21-9-13-5-7-14(8-6-13)18(26)27)22-17(25)15-10-30-11-23(15)19(28)29-20(2,3)4/h12-15H,5-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t12-,13-,14-,15-/m0/s1
InChIKey:
RSCLXFAWZIXTNW-AJNGGQMLSA-N

Cite this record

CBID:210261 http://www.chembase.cn/molecule-210261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,4r)-4-{[(2S)-2-{[(4R)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidin-4-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic acid
IUPAC Traditional name
(1r,4r)-4-{[(2S)-2-{[(4R)-3-(tert-butoxycarbonyl)-1,3-thiazolidin-4-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic acid
PubChem SID
164266171
PubChem CID
16403206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16403206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2777357  H Acceptors
H Donor LogD (pH = 5.5) 0.018286658 
LogD (pH = 7.4) -1.7153955  Log P 1.2636977 
Molar Refractivity 111.8204 cm3 Polarizability 44.139313 Å3
Polar Surface Area 125.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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