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

• ChemBase ID: 205734
• Molecular Formular: C20H29FN4O3S
• Molecular Mass: 424.5326632
• Monoisotopic Mass: 424.19444003
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@@H](C(=O)Nc2ccc(F)cc2)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)Nc1ccc(cc1)F)C)N
• InChI: InChI=1S/C20H29FN4O3S/c1-13(18(26)24-16-5-3-15(21)4-6-16)23-19(27)14-7-10-25(11-8-14)20(28)17(22)9-12-29-2/h3-6,13-14,17H,7-12,22H2,1-2H3,(H,23,27)(H,24,26)/t13-,17+/m1/s1
• InChIKey: RZLDOOBWGPLSOX-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261644
• PubChem CID: 7092547

CALCULATED PROPERTIES

• Acid pKa: 12.074503
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8391476
• LogD (pH = 7.4): -0.21834604
• Log P: 0.8267221
• Molar Refractivity: 113.3746 cm^3
• Polarizability: 43.295483 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: H-Met-X-d-Ala-R
• Classification: Derivatives & analogs of Natural Compounds