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

• ChemBase ID: 207902
• Molecular Formular: C16H30ClN3O4
• Molecular Mass: 363.8801
• Monoisotopic Mass: 363.19248414
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1)[C@@H](N)C(C)C.Cl
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](C(C)C)N)C.Cl
• InChI: InChI=1S/C16H29N3O4.ClH/c1-9(2)12(17)15(21)19-7-5-11(6-8-19)14(20)18-13(10(3)4)16(22)23;/h9-13H,5-8,17H2,1-4H3,(H,18,20)(H,22,23);1H/t12-,13-;/m0./s1
• InChIKey: HVVPNVYCADQBQS-QNTKWALQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263812
• PubChem CID: 52994036

CALCULATED PROPERTIES

• Acid pKa: 3.5755737
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8930432
• LogD (pH = 7.4): -1.9192767
• Log P: -1.8910059
• Molar Refractivity: 85.7834 cm^3
• Polarizability: 33.9785 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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