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

• ChemBase ID: 210561
• Molecular Formular: C17H32ClN3O4
• Molecular Mass: 377.90668
• Monoisotopic Mass: 377.2081342
• SMILES: C(=O)(N1CCC(C(=O)N[C@@H](C(=O)O)C(C)C)CC1)[C@@H](N)C(CC)C.Cl
• Canonical SMILES: CCC([C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)O)C(C)C)N)C.Cl
• InChI: InChI=1S/C17H31N3O4.ClH/c1-5-11(4)13(18)16(22)20-8-6-12(7-9-20)15(21)19-14(10(2)3)17(23)24;/h10-14H,5-9,18H2,1-4H3,(H,19,21)(H,23,24);1H/t11?,13-,14+;/m0./s1
• InChIKey: NHQUDZJTRNFWLE-KVBVVSDWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266471
• PubChem CID: 52994100

CALCULATED PROPERTIES

• Acid pKa: 3.5755737
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.448465
• LogD (pH = 7.4): -1.475231
• Log P: -1.4464436
• Molar Refractivity: 90.3844 cm^3
• Polarizability: 35.810993 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: Derivatives & analogs of Natural Compounds