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

• ChemBase ID: 209788
• Molecular Formular: C19H28ClN3O4
• Molecular Mass: 397.89632
• Monoisotopic Mass: 397.17683407
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)[C@@H](N)C(C)C.Cl
• Canonical SMILES: N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)C(C)C.Cl
• InChI: InChI=1S/C19H27N3O4.ClH/c1-12(2)15(20)18(24)22-10-8-14(9-11-22)17(23)21-16(19(25)26)13-6-4-3-5-7-13;/h3-7,12,14-16H,8-11,20H2,1-2H3,(H,21,23)(H,25,26);1H/t15-,16-;/m0./s1
• InChIKey: VTLZAYLAIZKYHA-MOGJOVFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265698
• PubChem CID: 52994086

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.405667
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.4117992
• LogD (pH = 7.4): -1.4393896
• Log P: -1.4106983
• Molar Refractivity: 96.6518 cm^3
• Polarizability: 38.01601 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

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