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4-amino-4-({[(1-carboxy-2-phenylethyl)carbamoyl]methyl}carbamoyl)butanoic acid
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ChemBase ID:
131164
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Molecular Formular:
C16H21N3O6
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Molecular Mass:
351.35444
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Monoisotopic Mass:
351.14303541
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SMILES and InChIs
SMILES:
c1ccc(cc1)CC(C(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)N
Canonical SMILES:
O=C(NC(C(=O)O)Cc1ccccc1)CNC(=O)C(CCC(=O)O)N
InChI:
InChI=1S/C16H21N3O6/c17-11(6-7-14(21)22)15(23)18-9-13(20)19-12(16(24)25)8-10-4-2-1-3-5-10/h1-5,11-12H,6-9,17H2,(H,18,23)(H,19,20)(H,21,22)(H,24,25)
InChIKey:
ZWQVYZXPYSYPJD-UHFFFAOYSA-N
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Cite this record
CBID:131164 http://www.chembase.cn/molecule-131164.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-amino-4-({[(1-carboxy-2-phenylethyl)carbamoyl]methyl}carbamoyl)butanoic acid
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IUPAC Traditional name
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4-amino-4-({[(1-carboxy-2-phenylethyl)carbamoyl]methyl}carbamoyl)butanoic 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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3.360782
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H Acceptors
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7
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H Donor
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5
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LogD (pH = 5.5)
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-4.6967206
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LogD (pH = 7.4)
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-6.410044
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Log P
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-3.5139756
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Molar Refractivity
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86.0076 cm3
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Polarizability
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33.85229 Å3
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Polar Surface Area
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158.82 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent