2-[(aminomethylidene)amino]pentanedioic acid

• ChemBase ID: 127473
• Molecular Formular: C6H10N2O4
• Molecular Mass: 174.1546
• Monoisotopic Mass: 174.06405681
• SMILES: C(CC(=O)O)C(C(=O)O)/N=C/N
• Canonical SMILES: N/C=N/C(C(=O)O)CCC(=O)O
• InChI: InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)
• InChIKey: NRXIKWMTVXPVEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(aminomethylidene)amino]pentanedioic acid
• IUPAC Traditional name: formiminoglutamic acid
• Synonyms: FIGLU; Formiminoglutamic acid

Database IDs

• CAS Number: 816-90-0
• PubChem SID: 162221792
• PubChem CID: 909
• MeSH Name: Formiminoglutamic+acid
• Wikipedia Title: Formiminoglutamic_acid

CALCULATED PROPERTIES

• Acid pKa: 2.3688073
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.0517883
• LogD (pH = 7.4): -5.7687774
• Log P: -2.8326168
• Molar Refractivity: 38.4202 cm^3
• Polarizability: 14.912626 Å^3
• Polar Surface Area: 112.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true