2-(2-amino-3-methylbutanamido)-3-hydroxypropanoic acid

• ChemBase ID: 133464
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: CC(C)C(C(=O)NC(CO)C(=O)O)N
• Canonical SMILES: OCC(C(=O)O)NC(=O)C(C(C)C)N
• InChI: InChI=1S/C8H16N2O4/c1-4(2)6(9)7(12)10-5(3-11)8(13)14/h4-6,11H,3,9H2,1-2H3,(H,10,12)(H,13,14)
• InChIKey: STTYIMSDIYISRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-3-methylbutanamido)-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-(2-amino-3-methylbutanamido)-3-hydroxypropanoic acid
• Synonyms: Val-Ser

Database IDs

• CAS Number: 13588-94-8
• MDL Number: MFCD00056712
• PubChem SID: 162227741; 24900754
• PubChem CID: 139506

CALCULATED PROPERTIES

• Acid pKa: 3.6638055
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -3.5417218
• LogD (pH = 7.4): -3.5665362
• Log P: -3.539022
• Molar Refractivity: 48.334 cm^3
• Polarizability: 19.456116 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C