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

• ChemBase ID: 198860
• Molecular Formular: C14H26ClN3O4S
• Molecular Mass: 367.89194
• Monoisotopic Mass: 367.13325501
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@H](C(=O)O)C)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C)N.Cl
• InChI: InChI=1S/C14H25N3O4S.ClH/c1-9(14(20)21)16-12(18)10-3-6-17(7-4-10)13(19)11(15)5-8-22-2;/h9-11H,3-8,15H2,1-2H3,(H,16,18)(H,20,21);1H/t9-,11-;/m0./s1
• InChIKey: KYUZWJDVGRQOFX-ROLPUNSJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254770
• PubChem CID: 52993857

CALCULATED PROPERTIES

• Acid pKa: 3.4380188
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0156357
• LogD (pH = 7.4): -3.050387
• Log P: -3.0146048
• Molar Refractivity: 84.8809 cm^3
• Polarizability: 33.382607 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds