2-{[(4-cyanophenyl)carbamoyl]amino}pentanedioic acid

• ChemBase ID: 274695
• Molecular Formular: C13H13N3O5
• Molecular Mass: 291.25942
• Monoisotopic Mass: 291.08552053
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)O)Nc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)NC(=O)NC(C(=O)O)CCC(=O)O
• InChI: InChI=1S/C13H13N3O5/c14-7-8-1-3-9(4-2-8)15-13(21)16-10(12(19)20)5-6-11(17)18/h1-4,10H,5-6H2,(H,17,18)(H,19,20)(H2,15,16,21)
• InChIKey: GULKERUEFLHDGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-cyanophenyl)carbamoyl]amino}pentanedioic acid
• IUPAC Traditional name: 2-{[(4-cyanophenyl)carbamoyl]amino}pentanedioic acid
• Synonyms: 2-{[(4-cyanophenyl)carbamoyl]amino}pentanedioic acid

Database IDs

• MDL Number: MFCD18838954
• PubChem SID: 164330605
• PubChem CID: 53530655

CALCULATED PROPERTIES

• Acid pKa: 2.9391813
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.480763
• LogD (pH = 7.4): -6.0693974
• Log P: 0.6507797
• Molar Refractivity: 71.5849 cm^3
• Polarizability: 26.745466 Å^3
• Polar Surface Area: 139.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.349

Product Information

• Purity: 95%