(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 153548
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: CC(C)[C@@H](C(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](C(C)C)N
• InChI: InChI=1S/C16H21N3O3/c1-9(2)14(17)15(20)19-13(16(21)22)7-10-8-18-12-6-4-3-5-11(10)12/h3-6,8-9,13-14,18H,7,17H2,1-2H3,(H,19,20)(H,21,22)/t13-,14-/m0/s1
• InChIKey: LZDNBBYBDGBADK-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(1H-indol-3-yl)propanoic acid
• Synonyms: Val-Trp

Database IDs

• CAS Number: 24587-37-9
• MDL Number: MFCD00037947
• PubChem SID: 162247687
• PubChem CID: 168182

CALCULATED PROPERTIES

• Acid pKa: 3.9526477
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.7435197
• LogD (pH = 7.4): -0.7635367
• Log P: -0.7375272
• Molar Refractivity: 82.4958 cm^3
• Polarizability: 33.502865 Å^3
• Polar Surface Area: 108.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C16H21N3O3