methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-methylbutanoate

• ChemBase ID: 199140
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@H](C(C)C)NC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N3O3/c1-11(2)15(16(21)23-3)20-17(22)18-9-8-12-10-19-14-7-5-4-6-13(12)14/h4-7,10-11,15,19H,8-9H2,1-3H3,(H2,18,20,22)/t15-/m0/s1
• InChIKey: QSTOERRKXZGKND-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-3-methylbutanoate

Database IDs

• PubChem SID: 164255050
• PubChem CID: 1754418

CALCULATED PROPERTIES

• Acid pKa: 14.906812
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.2755513
• LogD (pH = 7.4): 2.2755513
• Log P: 2.2755513
• Molar Refractivity: 87.7333 cm^3
• Polarizability: 35.208275 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds