methyl (2S)-3-(1H-indol-3-yl)-2-{[(2-methoxy-2-oxoethyl)carbamoyl]amino}propanoate

• ChemBase ID: 194484
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)NCC(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H19N3O5/c1-23-14(20)9-18-16(22)19-13(15(21)24-2)7-10-8-17-12-6-4-3-5-11(10)12/h3-6,8,13,17H,7,9H2,1-2H3,(H2,18,19,22)/t13-/m0/s1
• InChIKey: VBXWGAZWNPVJDJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250394
• PubChem CID: 1748030

CALCULATED PROPERTIES

• Acid pKa: 14.42844
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.6551256
• LogD (pH = 7.4): 0.65512556
• Log P: 0.6551256
• Molar Refractivity: 84.8428 cm^3
• Polarizability: 34.166348 Å^3
• Polar Surface Area: 109.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds