(2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-(2-methoxy-5-methylphenyl)propanamide

• ChemBase ID: 209947
• Molecular Formular: C23H36N4O4
• Molecular Mass: 432.55634
• Monoisotopic Mass: 432.27365565
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)Nc2c(ccc(c2)C)OC)C)CC1)[C@H](CC(C)C)N
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@@H](NC(=O)C1CCN(CC1)C(=O)[C@H](CC(C)C)N)C)C
• InChI: InChI=1S/C23H36N4O4/c1-14(2)12-18(24)23(30)27-10-8-17(9-11-27)22(29)25-16(4)21(28)26-19-13-15(3)6-7-20(19)31-5/h6-7,13-14,16-18H,8-12,24H2,1-5H3,(H,25,29)(H,26,28)/t16-,18-/m0/s1
• InChIKey: AQAWWQPFTXWROG-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-(2-methoxy-5-methylphenyl)propanamide
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl}formamido)-N-(2-methoxy-5-methylphenyl)propanamide

Database IDs

• PubChem SID: 164265857
• PubChem CID: 7093670

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.0328665
• LogD (pH = 7.4): 0.5822916
• Log P: 1.642452
• Molar Refractivity: 121.2475 cm^3
• Polarizability: 46.660927 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.83836
• H Acceptors: 5
• H Donor: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds