2-amino-4-methylidenepentanedioic acid

• ChemBase ID: 104334
• Molecular Formular: C6H9NO4
• Molecular Mass: 159.13996
• Monoisotopic Mass: 159.05315777
• SMILES: NC(CC(=C)C(=O)O)C(=O)O
• Canonical SMILES: NC(C(=O)O)CC(=C)C(=O)O
• InChI: InChI=1S/C6H9NO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2,7H2,(H,8,9)(H,10,11)
• InChIKey: RCCMXKJGURLWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylidenepentanedioic acid
• IUPAC Traditional name: DL-glutamic acid, 4-methylene-
• Synonyms: γ-METHYLENE-DL-GLUTAMIC ACID

Database IDs

• CAS Number: 7150-74-5
• PubChem SID: 162091640
• PubChem CID: 96407

CALCULATED PROPERTIES

• Acid pKa: 1.9310254
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8797066
• LogD (pH = 7.4): -5.638576
• Log P: -2.7880769
• Molar Refractivity: 35.6656 cm^3
• Polarizability: 14.240374 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02155533

Crystalline