2-[(2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl)oxy]propanoic acid

• ChemBase ID: 104381
• Molecular Formular: C9H17NO7
• Molecular Mass: 251.23378
• Monoisotopic Mass: 251.10050189
• SMILES: CC(OC(C(N)C=O)C(O)C(O)CO)C(=O)O
• Canonical SMILES: O=CC(C(C(C(CO)O)O)OC(C(=O)O)C)N
• InChI: InChI=1S/C9H17NO7/c1-4(9(15)16)17-8(5(10)2-11)7(14)6(13)3-12/h2,4-8,12-14H,3,10H2,1H3,(H,15,16)
• InChIKey: ZZHZYDXMAKUKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl)oxy]propanoic acid
• Synonyms: 2-Amino-3-O-[1-carboxyethyl]-2-deoxy-D-glucose; MURAMIC ACID

Database IDs

• CAS Number: 1114-41-6
• EC Number: 214-214-9
• PubChem SID: 162092779
• PubChem CID: 4522397

CALCULATED PROPERTIES

• Acid pKa: 3.3475487
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): -5.242611
• LogD (pH = 7.4): -5.866777
• Log P: -5.2328415
• Molar Refractivity: 54.3328 cm^3
• Polarizability: 22.262135 Å^3
• Polar Surface Area: 150.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148°C

Safety Information

• Storage Condition: 0°C, Desiccate

DETAILS

MP Biomedicals - 02155744

Crystalline.