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

• ChemBase ID: 102838
• Molecular Formular: C14H20N2O3
• Molecular Mass: 264.3202
• Monoisotopic Mass: 264.14739251
• SMILES: CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C14H20N2O3/c1-9(2)12(15)13(17)16-11(14(18)19)8-10-6-4-3-5-7-10/h3-7,9,11-12H,8,15H2,1-2H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
• InChIKey: GJNDXQBALKCYSZ-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3918-92-1
• PubChem SID: 162088294
• PubChem CID: 6993120

CALCULATED PROPERTIES

• Acid pKa: 3.9012997
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.84141636
• LogD (pH = 7.4): -0.8625263
• Log P: -0.8361739
• Molar Refractivity: 71.4093 cm^3
• Polarizability: 28.3127 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C, Desiccate

DETAILS

MP Biomedicals - 02103236

Crystalline