1,5-dimethyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)pentanedioate

• ChemBase ID: 216267
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)NCCc1c[nH]c2c1cccc2)CCC(=O)OC
• InChI: InChI=1S/C18H23N3O5/c1-25-16(22)8-7-15(17(23)26-2)21-18(24)19-10-9-12-11-20-14-6-4-3-5-13(12)14/h3-6,11,15,20H,7-10H2,1-2H3,(H2,19,21,24)/t15-/m0/s1
• InChIKey: YPXFRWWJMAZFLV-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)pentanedioate
• IUPAC Traditional name: 1,5-dimethyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)pentanedioate

Database IDs

• PubChem SID: 164272177
• PubChem CID: 8015964

CALCULATED PROPERTIES

• Acid pKa: 14.668795
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1807995
• LogD (pH = 7.4): 1.1807995
• Log P: 1.1807995
• Molar Refractivity: 94.2972 cm^3
• Polarizability: 37.83716 Å^3
• Polar Surface Area: 109.52 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds