methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-methylpentanoate

• ChemBase ID: 200829
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCCc1c[nH]c2c1cccc2)CC(C)C
• InChI: InChI=1S/C18H25N3O3/c1-12(2)10-16(17(22)24-3)21-18(23)19-9-8-13-11-20-15-7-5-4-6-14(13)15/h4-7,11-12,16,20H,8-10H2,1-3H3,(H2,19,21,23)/t16-/m0/s1
• InChIKey: RTPPTXSPFNRDSZ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-methylpentanoate
• IUPAC Traditional name: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-methylpentanoate

Database IDs

• PubChem SID: 164256739
• PubChem CID: 1805707

CALCULATED PROPERTIES

• Acid pKa: 14.948194
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.6421664
• LogD (pH = 7.4): 2.6421664
• Log P: 2.6421664
• Molar Refractivity: 92.4113 cm^3
• Polarizability: 37.050385 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds