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2-(2-amino-3-carboxypropanamido)pentanedioic acid
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ChemBase ID:
133261
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Molecular Formular:
C9H14N2O7
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Molecular Mass:
262.21666
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Monoisotopic Mass:
262.0801008
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SMILES and InChIs
SMILES:
C(CC(=O)O)C(C(=O)O)NC(=O)C(CC(=O)O)N
Canonical SMILES:
OC(=O)CCC(C(=O)O)NC(=O)C(CC(=O)O)N
InChI:
InChI=1S/C9H14N2O7/c10-4(3-7(14)15)8(16)11-5(9(17)18)1-2-6(12)13/h4-5H,1-3,10H2,(H,11,16)(H,12,13)(H,14,15)(H,17,18)
InChIKey:
CKAJHWFHHFSCDT-UHFFFAOYSA-N
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Cite this record
CBID:133261 http://www.chembase.cn/molecule-133261.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(2-amino-3-carboxypropanamido)pentanedioic acid
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IUPAC Traditional name
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2-(2-amino-3-carboxypropanamido)pentanedioic acid
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Synonyms
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CAS Number
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MDL 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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2.7885754
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H Acceptors
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8
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H Donor
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5
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LogD (pH = 5.5)
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-7.928052
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LogD (pH = 7.4)
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-10.982393
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Log P
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-4.6417723
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Molar Refractivity
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54.6205 cm3
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Polarizability
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21.995281 Å3
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Polar Surface Area
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167.02 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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PATENTS
PATENTS
PubChem Patent
Google Patent