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

• ChemBase ID: 207752
• Molecular Formular: C24H39ClN4O3S
• Molecular Mass: 499.10946
• Monoisotopic Mass: 498.24313981
• SMILES: C(=O)([C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C)NC(c1ccccc1)C.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)NC(c1ccccc1)C)C(C)C)N.Cl
• InChI: InChI=1S/C24H38N4O3S.ClH/c1-16(2)21(23(30)26-17(3)18-8-6-5-7-9-18)27-22(29)19-10-13-28(14-11-19)24(31)20(25)12-15-32-4;/h5-9,16-17,19-21H,10-15,25H2,1-4H3,(H,26,30)(H,27,29);1H/t17?,20-,21-;/m0./s1
• InChIKey: KBFNHZHMCZXJQV-YNKQZZSYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263662
• PubChem CID: 52994029

CALCULATED PROPERTIES

• Acid pKa: 12.844387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97088414
• LogD (pH = 7.4): 0.6499219
• Log P: 1.694995
• Molar Refractivity: 129.6268 cm^3
• Polarizability: 50.95954 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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