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(2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanoic acid
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ChemBase ID:
195677
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Molecular Formular:
C21H23N3O4
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Molecular Mass:
381.42502
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Monoisotopic Mass:
381.16885623
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SMILES and InChIs
SMILES:
n12c([C@@H]3CN(C(=O)N[C@H](C(=O)O)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
Canonical SMILES:
O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C21H23N3O4/c25-19-8-4-7-18-16-9-15(12-24(18)19)11-23(13-16)21(28)22-17(20(26)27)10-14-5-2-1-3-6-14/h1-8,15-17H,9-13H2,(H,22,28)(H,26,27)/t15-,16+,17+/m1/s1
InChIKey:
IZAYJNCKDMBXTP-IKGGRYGDSA-N
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Cite this record
CBID:195677 http://www.chembase.cn/molecule-195677.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanoic acid
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IUPAC Traditional name
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(2S)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonylamino]-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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3.9887378
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-0.59700996
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LogD (pH = 7.4)
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-2.2422042
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Log P
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0.9232931
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Molar Refractivity
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105.2651 cm3
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Polarizability
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39.379284 Å3
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Polar Surface Area
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89.95 Å2
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Rotatable Bonds
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4
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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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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent