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

• ChemBase ID: 207716
• Molecular Formular: C13H23N3O4
• Molecular Mass: 285.33942
• Monoisotopic Mass: 285.16885623
• SMILES: N(C(=O)C1CCN(C(=O)CN)CC1)[C@H](C(=O)O)C(C)C
• Canonical SMILES: NCC(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C13H23N3O4/c1-8(2)11(13(19)20)15-12(18)9-3-5-16(6-4-9)10(17)7-14/h8-9,11H,3-7,14H2,1-2H3,(H,15,18)(H,19,20)/t11-/m0/s1
• InChIKey: SYKXADXJQASMEE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263626
• PubChem CID: 1780684

CALCULATED PROPERTIES

• Acid pKa: 3.5755665
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.3485875
• LogD (pH = 7.4): -3.4129262
• Log P: -3.3477383
• Molar Refractivity: 72.2939 cm^3
• Polarizability: 28.490082 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds