(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanoic acid

• ChemBase ID: 102841
• Molecular Formular: C10H20N2O3
• Molecular Mass: 216.2774
• Monoisotopic Mass: 216.14739251
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)N)C
• InChI: InChI=1S/C10H20N2O3/c1-5(2)7(11)9(13)12-8(6(3)4)10(14)15/h5-8H,11H2,1-4H3,(H,12,13)(H,14,15)/t7-,8-/m0/s1
• InChIKey: KRNYOVHEKOBTEF-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanoic acid
• Synonyms: VAL-VAL; L-VALYL-L-VALINE

Database IDs

• CAS Number: 3918-94-3
• PubChem SID: 162091239
• PubChem CID: 107475

CALCULATED PROPERTIES

• Acid pKa: 4.013456
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6122735
• LogD (pH = 7.4): -1.630824
• Log P: -1.6052754
• Molar Refractivity: 55.7859 cm^3
• Polarizability: 22.433071 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02103239

Crystalline