4-amino-4-[(1-carboxy-2-methylpropyl)carbamoyl]butanoic acid

• ChemBase ID: 104797
• Molecular Formular: C10H18N2O5
• Molecular Mass: 246.26032
• Monoisotopic Mass: 246.12157169
• SMILES: CC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCC(C(=O)NC(C(=O)O)C(C)C)N
• InChI: InChI=1S/C10H18N2O5/c1-5(2)8(10(16)17)12-9(15)6(11)3-4-7(13)14/h5-6,8H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)
• InChIKey: SITLTJHOQZFJGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-[(1-carboxy-2-methylpropyl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-amino-4-[(1-carboxy-2-methylpropyl)carbamoyl]butanoic acid
• Synonyms: GLU-VAL

Database IDs

• CAS Number: 5879-06-1
• PubChem SID: 162093320
• PubChem CID: 433630

CALCULATED PROPERTIES

• Acid pKa: 3.4297476
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.1173124
• LogD (pH = 7.4): -5.8789988
• Log P: -3.0870597
• Molar Refractivity: 57.5807 cm^3
• Polarizability: 23.078619 Å^3
• Polar Surface Area: 129.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157228

Crystalline