2-(2-amino-3-methylbutanamido)-4-carbamoylbutanoic acid

• ChemBase ID: 105047
• Molecular Formular: C10H19N3O4
• Molecular Mass: 245.27556
• Monoisotopic Mass: 245.1375561
• SMILES: CC(C)C(N)C(=O)NC(CCC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)CCC(C(=O)O)NC(=O)C(C(C)C)N
• InChI: InChI=1S/C10H19N3O4/c1-5(2)8(12)9(15)13-6(10(16)17)3-4-7(11)14/h5-6,8H,3-4,12H2,1-2H3,(H2,11,14)(H,13,15)(H,16,17)
• InChIKey: XXDVDTMEVBYRPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutanamido)-4-carbamoylbutanoic acid
• IUPAC Traditional name: 2-(2-amino-3-methylbutanamido)-4-carbamoylbutanoic acid
• Synonyms: VAL-GLN

Database IDs

• CAS Number: 42854-54-6
• PubChem SID: 162093579
• PubChem CID: 5253209

CALCULATED PROPERTIES

• Acid pKa: 3.717375
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.655437
• LogD (pH = 7.4): -3.679572
• Log P: -3.6522753
• Molar Refractivity: 59.4029 cm^3
• Polarizability: 23.725344 Å^3
• Polar Surface Area: 135.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02158269

Crystalline