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

• ChemBase ID: 219726
• Molecular Formular: C19H25N3O6
• Molecular Mass: 391.4183
• Monoisotopic Mass: 391.17433554
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)N[C@H](C(=O)OC)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)NC(=O)NCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C19H25N3O6/c1-26-13-4-5-15-14(10-13)12(11-21-15)8-9-20-19(25)22-16(18(24)28-3)6-7-17(23)27-2/h4-5,10-11,16,21H,6-9H2,1-3H3,(H2,20,22,25)/t16-/m0/s1
• InChIKey: MGNPGBRTFSKTRU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275636
• PubChem CID: 16409618

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.0231283
• LogD (pH = 7.4): 1.0231283
• Log P: 1.0231283
• Molar Refractivity: 100.7604 cm^3
• Polarizability: 40.37326 Å^3
• Polar Surface Area: 118.75 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true
• Acid pKa: 14.426493
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds