methyl (2S)-2-[(dodecylcarbamoyl)amino]-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 119672
• Molecular Formular: C25H39N3O3
• Molecular Mass: 429.59546
• Monoisotopic Mass: 429.29914212
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)NCCCCCCCCCCCC)C(=O)OC
• Canonical SMILES: CCCCCCCCCCCCNC(=O)N[C@H](C(=O)OC)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H39N3O3/c1-3-4-5-6-7-8-9-10-11-14-17-26-25(30)28-23(24(29)31-2)18-20-19-27-22-16-13-12-15-21(20)22/h12-13,15-16,19,23,27H,3-11,14,17-18H2,1-2H3,(H2,26,28,30)/t23-/m0/s1
• InChIKey: RKWHXWYFZGCTMG-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(dodecylcarbamoyl)amino]-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl (2S)-2-[(dodecylcarbamoyl)amino]-3-(1H-indol-3-yl)propanoate
• Synonyms: (S)-methyl 2-(3-dodecylureido)-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 162107725
• PubChem CID: 16394642

CALCULATED PROPERTIES

• Acid pKa: 14.921758
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 5.9116964
• LogD (pH = 7.4): 5.9116964
• Log P: 5.9116964
• Molar Refractivity: 124.6707 cm^3
• Polarizability: 49.95451 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds