(2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[4-(propan-2-yl)phenyl]propanamide

• ChemBase ID: 207376
• Molecular Formular: C23H36N4O3S
• Molecular Mass: 448.62194
• Monoisotopic Mass: 448.25081203
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@@H](C(=O)Nc2ccc(cc2)C(C)C)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)Nc1ccc(cc1)C(C)C)C)N
• InChI: InChI=1S/C23H36N4O3S/c1-15(2)17-5-7-19(8-6-17)26-21(28)16(3)25-22(29)18-9-12-27(13-10-18)23(30)20(24)11-14-31-4/h5-8,15-16,18,20H,9-14,24H2,1-4H3,(H,25,29)(H,26,28)/t16-,20+/m1/s1
• InChIKey: CDSUCECIBOHFJN-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-[4-(propan-2-yl)phenyl]propanamide
• IUPAC Traditional name: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-(4-isopropylphenyl)propanamide

Database IDs

• PubChem SID: 164263286
• PubChem CID: 16401829

CALCULATED PROPERTIES

• Acid pKa: 12.807211
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.7368492
• LogD (pH = 7.4): 0.88395596
• Log P: 1.9290292
• Molar Refractivity: 127.349 cm^3
• Polarizability: 49.032475 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Met-X-d-Val
• Classification: Derivatives & analogs of Natural Compounds