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

• ChemBase ID: 208094
• Molecular Formular: C21H32ClFN4O3S
• Molecular Mass: 475.0201832
• Monoisotopic Mass: 474.1867678
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@H](C(=O)NCc2ccc(F)cc2)C)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NCc1ccc(cc1)F)C)N.Cl
• InChI: InChI=1S/C21H31FN4O3S.ClH/c1-14(19(27)24-13-15-3-5-17(22)6-4-15)25-20(28)16-7-10-26(11-8-16)21(29)18(23)9-12-30-2;/h3-6,14,16,18H,7-13,23H2,1-2H3,(H,24,27)(H,25,28);1H/t14-,18-;/m0./s1
• InChIKey: AJHXVGGMAXJNOM-DJKAKHFESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264004
• PubChem CID: 52994041

CALCULATED PROPERTIES

• Acid pKa: 12.199353
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.1322455
• LogD (pH = 7.4): -0.5114427
• Log P: 0.53362674
• Molar Refractivity: 116.4288 cm^3
• Polarizability: 45.13707 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds