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

• ChemBase ID: 213678
• Molecular Formular: C14H26ClN3O4
• Molecular Mass: 335.82694
• Monoisotopic Mass: 335.16118401
• SMILES: C(=O)(N[C@H](C(=O)O)C)[C@@H]1CC[C@@H](CNC(=O)[C@H](N)C)CC1.Cl
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](N)C.Cl
• InChI: InChI=1S/C14H25N3O4.ClH/c1-8(15)12(18)16-7-10-3-5-11(6-4-10)13(19)17-9(2)14(20)21;/h8-11H,3-7,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21);1H/t8-,9+,10-,11-;/m1./s1
• InChIKey: BDVVHFAITHZBQT-QCUZDTNBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269588
• PubChem CID: 52994191

CALCULATED PROPERTIES

• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.7760198
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.62939
• LogD (pH = 7.4): -2.662263
• Log P: -2.6259418
• Molar Refractivity: 76.4985 cm^3
• Polarizability: 30.31782 Å^3

PROPERTIES

Product Information

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