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

• ChemBase ID: 208098
• Molecular Formular: C20H30ClFN4O3S
• Molecular Mass: 460.9936032
• Monoisotopic Mass: 460.17111774
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@H](C(=O)Nc2c(F)cccc2)C)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)Nc1ccccc1F)C)N.Cl
• InChI: InChI=1S/C20H29FN4O3S.ClH/c1-13(18(26)24-17-6-4-3-5-15(17)21)23-19(27)14-7-10-25(11-8-14)20(28)16(22)9-12-29-2;/h3-6,13-14,16H,7-12,22H2,1-2H3,(H,23,27)(H,24,26);1H/t13-,16-;/m0./s1
• InChIKey: RTCTXSHTGBXPSU-LINSIKMZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264008
• PubChem CID: 52994042

CALCULATED PROPERTIES

• Acid pKa: 11.375235
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.8391358
• LogD (pH = 7.4): -0.21835965
• Log P: 0.8267221
• Molar Refractivity: 113.3746 cm^3
• Polarizability: 43.296448 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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