(2S)-2-amino-6-(carboxyamino)hexanoic acid

• ChemBase ID: 3448
• Molecular Formular: C7H14N2O4
• Molecular Mass: 190.19706
• Monoisotopic Mass: 190.09535694
• SMILES: N[C@@H](CCCCNC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)NCCCC[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H14N2O4/c8-5(6(10)11)3-1-2-4-9-7(12)13/h5,9H,1-4,8H2,(H,10,11)(H,12,13)/t5-/m0/s1
• InChIKey: PWIKLEYMFKCERQ-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-6-(carboxyamino)hexanoic acid
• IUPAC Traditional name: lysine nz-carboxylic acid
• Synonyms: Lysine Nz-Carboxylic Acid

Database IDs

• PubChem SID: 46507407; 160966887
• PubChem CID: 17754054

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.142746
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -4.00502
• LogD (pH = 7.4): -5.7211933
• Log P: -2.7507563
• Molar Refractivity: 44.1078 cm^3
• Polarizability: 17.474113 Å^3
• Polar Surface Area: 112.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.29
• LOG S: -1.15
• Solubility (Water): 1.35e+01 g/l

DETAILS

DrugBank - DB03801

Drug information: experimental