3-amino-2-hydroxyheptanoic acid

• ChemBase ID: 247624
• Molecular Formular: C7H15NO3
• Molecular Mass: 161.1989
• Monoisotopic Mass: 161.10519335
• SMILES: C(C(=O)O)(C(N)CCCC)O
• Canonical SMILES: CCCCC(C(C(=O)O)O)N
• InChI: InChI=1S/C7H15NO3/c1-2-3-4-5(8)6(9)7(10)11/h5-6,9H,2-4,8H2,1H3,(H,10,11)
• InChIKey: OLXJKXTUQZYCKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-hydroxyheptanoic acid
• IUPAC Traditional name: 3-amino-2-hydroxyheptanoic acid
• Synonyms: 3-amino-2-hydroxyheptanoic acid

Database IDs

• MDL Number: MFCD18973133
• PubChem SID: 164303534
• PubChem CID: 4471903

CALCULATED PROPERTIES

• Acid pKa: 3.678903
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0652966
• LogD (pH = 7.4): -2.0610619
• Log P: -2.060499
• Molar Refractivity: 40.1858 cm^3
• Polarizability: 16.328009 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.242

Product Information

• Purity: 95%