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4-(6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
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ChemBase ID:
104956
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Molecular Formular:
C15H21NO6
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Molecular Mass:
311.33034
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Monoisotopic Mass:
311.1368874
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SMILES and InChIs
SMILES:
CC(/C=C/C=C(\C)/C1CNC(C1CC(=O)O)C(=O)O)C(=O)O
Canonical SMILES:
OC(=O)CC1C(CNC1C(=O)O)/C(=C/C=C/C(C(=O)O)C)/C
InChI:
InChI=1S/C15H21NO6/c1-8(4-3-5-9(2)14(19)20)11-7-16-13(15(21)22)10(11)6-12(17)18/h3-5,9-11,13,16H,6-7H2,1-2H3,(H,17,18)(H,19,20)(H,21,22)
InChIKey:
VZFRNCSOCOPNDB-UHFFFAOYSA-N
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Cite this record
CBID:104956 http://www.chembase.cn/molecule-104956.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
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IUPAC Traditional name
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4-(6-carboxy-6-methylhexa-2,4-dien-2-yl)-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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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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1.6822767
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H Acceptors
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7
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H Donor
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4
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LogD (pH = 5.5)
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-3.7643077
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LogD (pH = 7.4)
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-7.298631
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Log P
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-1.7909644
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Molar Refractivity
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79.034 cm3
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Polarizability
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30.324715 Å3
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Polar Surface Area
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123.93 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent