(2S)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-3-methylbutanoic acid hydrochloride

• ChemBase ID: 198723
• Molecular Formular: C16H30ClN3O4S
• Molecular Mass: 395.9451
• Monoisotopic Mass: 395.16455514
• SMILES: N(C(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)[C@H](C(=O)O)C(C)C.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C)N.Cl
• InChI: InChI=1S/C16H29N3O4S.ClH/c1-10(2)13(16(22)23)18-14(20)11-4-7-19(8-5-11)15(21)12(17)6-9-24-3;/h10-13H,4-9,17H2,1-3H3,(H,18,20)(H,22,23);1H/t12-,13-;/m0./s1
• InChIKey: PDAAQFFOCOSMPP-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254633
• PubChem CID: 52993853

CALCULATED PROPERTIES

• Acid pKa: 3.5755723
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.1289768
• LogD (pH = 7.4): -2.162592
• Log P: -2.1271608
• Molar Refractivity: 93.8765 cm^3
• Polarizability: 37.04365 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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