[(5S)-5-amino-6-hydroxyhexyl]carbamic acid

• ChemBase ID: 2175
• Molecular Formular: C7H16N2O3
• Molecular Mass: 176.21354
• Monoisotopic Mass: 176.11609238
• SMILES: N[C@H](CO)CCCCNC(=O)O
• Canonical SMILES: OC[C@H](CCCCNC(=O)O)N
• InChI: InChI=1S/C7H16N2O3/c8-6(5-10)3-1-2-4-9-7(11)12/h6,9-10H,1-5,8H2,(H,11,12)/t6-/m0/s1
• InChIKey: XHKWPAAHPLALGC-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5S)-5-amino-6-hydroxyhexyl]carbamic acid
• IUPAC Traditional name: (5S)-5-amino-6-hydroxyhexylcarbamic acid
• Synonyms: (5r)-5-Amino-6-Hydroxyhexylcarbamic Acid

Database IDs

• PubChem SID: 46504643; 160965629
• PubChem CID: 17754062

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.128535
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -3.0160525
• LogD (pH = 7.4): -3.0027754
• Log P: -3.002158
• Molar Refractivity: 44.2404 cm^3
• Polarizability: 17.488214 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.72
• LOG S: -0.83
• Solubility (Water): 2.63e+01 g/l

DETAILS

DrugBank - DB02437

Drug information: experimental