2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid

• ChemBase ID: 102853
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: CC(C)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• Canonical SMILES: O=C(C(Cc1c[nH]c2c1cccc2)N)NC(C(=O)O)C(C)C
• InChI: InChI=1S/C16H21N3O3/c1-9(2)14(16(21)22)19-15(20)12(17)7-10-8-18-13-6-4-3-5-11(10)13/h3-6,8-9,12,14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: LWFWZRANSFAJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[2-amino-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid
• Synonyms: L-Tryptophyl-L-Valine; TRP-VAL

Database IDs

• CAS Number: 24613-12-5
• PubChem SID: 162088296
• PubChem CID: 19816756

CALCULATED PROPERTIES

• Acid pKa: 3.8321247
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.73842525
• LogD (pH = 7.4): -0.828906
• Log P: -0.7362635
• Molar Refractivity: 82.4958 cm^3
• Polarizability: 33.50287 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02103331

Crystalline