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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
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ChemBase ID:
210261
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Molecular Formular:
C20H33N3O6S
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Molecular Mass:
443.55752
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Monoisotopic Mass:
443.20900679
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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
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Cite this record
CBID:210261 http://www.chembase.cn/molecule-210261.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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(1r,4r)-4-{[(2S)-2-{[(4R)-3-(tert-butoxycarbonyl)-1,3-thiazolidin-4-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic 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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4.2777357
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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0.018286658
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LogD (pH = 7.4)
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-1.7153955
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Log P
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1.2636977
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Molar Refractivity
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111.8204 cm3
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Polarizability
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44.139313 Å3
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Polar Surface Area
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125.04 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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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