(2S)-3-methyl-2-{[(1r,4r)-4-{[(2R)-2-aminopropanamido]methyl}cyclohexyl]formamido}pentanoic acid hydrochloride

• ChemBase ID: 212197
• Molecular Formular: C17H32ClN3O4
• Molecular Mass: 377.90668
• Monoisotopic Mass: 377.2081342
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@H](N)C)CC1)[C@H](C(=O)O)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](N)C)C.Cl
• InChI: InChI=1S/C17H31N3O4.ClH/c1-4-10(2)14(17(23)24)20-16(22)13-7-5-12(6-8-13)9-19-15(21)11(3)18;/h10-14H,4-9,18H2,1-3H3,(H,19,21)(H,20,22)(H,23,24);1H/t10?,11-,12-,13-,14+;/m1./s1
• InChIKey: YRSOPRLTCUBDFS-MQYQCLCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2R)-2-aminopropanamido]methyl}cyclohexyl]formamido}pentanoic acid hydrochloride
• IUPAC Traditional name: (2S)-3-methyl-2-{[(1r,4r)-4-{[(2R)-2-aminopropanamido]methyl}cyclohexyl]formamido}pentanoic acid hydrochloride

Database IDs

• PubChem SID: 164268107
• PubChem CID: 52994146

CALCULATED PROPERTIES

• Acid pKa: 3.9333487
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -1.2993855
• LogD (pH = 7.4): -1.3293992
• Log P: -1.2939703
• Molar Refractivity: 90.0951 cm^3
• Polarizability: 35.810993 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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