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

• ChemBase ID: 201031
• Molecular Formular: C20H30ClN3O4S
• Molecular Mass: 443.9879
• Monoisotopic Mass: 443.16455514
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)N.Cl
• InChI: InChI=1S/C20H29N3O4S.ClH/c1-28-12-9-16(21)19(25)23-10-7-15(8-11-23)18(24)22-17(20(26)27)13-14-5-3-2-4-6-14;/h2-6,15-17H,7-13,21H2,1H3,(H,22,24)(H,26,27);1H/t16-,17-;/m0./s1
• InChIKey: SXHOCCMCQOYOMP-QJHJCNPRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256941
• PubChem CID: 52993892

CALCULATED PROPERTIES

• Acid pKa: 3.5605257
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3600407
• LogD (pH = 7.4): -1.3937982
• Log P: -1.3583231
• Molar Refractivity: 109.4999 cm^3
• Polarizability: 42.920338 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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