(2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]-3-methylbutanamide

• ChemBase ID: 208797
• Molecular Formular: C24H38N4O4S
• Molecular Mass: 478.64792
• Monoisotopic Mass: 478.26137672
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@H](C(=O)NCc1c(OC)cccc1)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccccc1OC)C(C)C)N
• InChI: InChI=1S/C24H38N4O4S/c1-16(2)21(23(30)26-15-18-7-5-6-8-20(18)32-3)27-22(29)17-9-12-28(13-10-17)24(31)19(25)11-14-33-4/h5-8,16-17,19,21H,9-15,25H2,1-4H3,(H,26,30)(H,27,29)/t19-,21-/m0/s1
• InChIKey: LPMYZULMHBISPK-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[(2-methoxyphenyl)methyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164264707
• PubChem CID: 16402434

CALCULATED PROPERTIES

• Acid pKa: 12.685488
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.5451297
• LogD (pH = 7.4): 0.07567607
• Log P: 1.1207488
• Molar Refractivity: 131.6712 cm^3
• Polarizability: 51.646526 Å^3
• Polar Surface Area: 113.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds