2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxyethylidene}amino)acetic acid

• ChemBase ID: 102133
• Molecular Formular: C7H13N3O4
• Molecular Mass: 203.19582
• Monoisotopic Mass: 203.09060591
• SMILES: CC(N)/C(=N/C/C(=N/CC(=O)O)/O)/O
• Canonical SMILES: OC(=O)C/N=C(/C/N=C(/C(N)C)\O)\O
• InChI: InChI=1S/C7H13N3O4/c1-4(8)7(14)10-2-5(11)9-3-6(12)13/h4H,2-3,8H2,1H3,(H,9,11)(H,10,14)(H,12,13)
• InChIKey: VGPWRRFOPXVGOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxyethylidene}amino)acetic acid
• IUPAC Traditional name: ({2-[(2-amino-1-hydroxypropylidene)amino]-1-hydroxyethylidene}amino)acetic acid
• Synonyms: ALA-GLY-GLY; DL-ALA-GLY-GLY

Database IDs

• CAS Number: 927-21-9; 3146-40-5
• EC Number: 221-559-9
• PubChem SID: 162088370
• PubChem CID: 136714

CALCULATED PROPERTIES

• Acid pKa: 3.809435
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.070856
• LogD (pH = 7.4): -7.128144
• Log P: -3.605224
• Molar Refractivity: 47.1477 cm^3
• Polarizability: 18.199106 Å^3
• Polar Surface Area: 128.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216°C

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 02100323

Crystalline
Purity: 99%

MP Biomedicals - 02100309

Crystalline
Purity: 99%