2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-3-hydroxypropanoic acid

• ChemBase ID: 105052
• Molecular Formular: C8H16N2O4
• Molecular Mass: 204.22364
• Monoisotopic Mass: 204.111007
• SMILES: CC(C)C(N)/C(=N/C(CO)C(=O)O)/O
• Canonical SMILES: OCC(C(=O)O)/N=C(/C(C(C)C)N)\O
• 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-1-hydroxy-3-methylbutylidene)amino]-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-[(2-amino-1-hydroxy-3-methylbutylidene)amino]-3-hydroxypropanoic acid
• Synonyms: VAL-SER

Database IDs

• CAS Number: 13588-94-8
• PubChem SID: 162092060
• PubChem CID: 139506

CALCULATED PROPERTIES

• Acid pKa: 3.9790246
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -3.1218834
• LogD (pH = 7.4): -4.7900257
• Log P: -2.9068694
• Molar Refractivity: 48.8557 cm^3
• Polarizability: 19.415762 Å^3
• Polar Surface Area: 116.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true