2-amino-3-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)carbamoyl]propanoic acid

• ChemBase ID: 153477
• Molecular Formular: C20H34N4O13
• Molecular Mass: 538.50296
• Monoisotopic Mass: 538.21223717
• SMILES: CC(=O)NC1C(C(C(OC1NC(=O)CC(C(=O)O)N)CO)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)O
• Canonical SMILES: OCC1OC(NC(=O)CC(C(=O)O)N)C(C(C1OC1OC(CO)C(C(C1NC(=O)C)O)O)O)NC(=O)C
• InChI: InChI=1S/C20H34N4O13/c1-6(27)22-12-16(32)17(10(5-26)35-18(12)24-11(29)3-8(21)19(33)34)37-20-13(23-7(2)28)15(31)14(30)9(4-25)36-20/h8-10,12-18,20,25-26,30-32H,3-5,21H2,1-2H3,(H,22,27)(H,23,28)(H,24,29)(H,33,34)
• InChIKey: AHYSACAYJKXBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 2-amino-3-[(3-acetamido-5-{[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-hydroxy-6-(hydroxymethyl)oxan-2-yl)carbamoyl]propanoic acid
• Synonyms: β-D-GlcNAc-(1→4)-β-D-GlcNAc-1-N-Asn; 2-Acetamido-4-O-(2-acetamido-2-deoxy-β-D-glucopyranosyl)-1-N-(β-L-aspartyl)-2-deoxy-β-D-glucopyranosylamine; N,N′-Diacetyl-1-(N-β-L-aspartyl)-β-chitobiose; N2-Asn

Database IDs

• CAS Number: 29625-73-8
• MDL Number: MFCD00132937
• PubChem SID: 24890772; 162247616
• PubChem CID: 4385121

CALCULATED PROPERTIES

• Acid pKa: 1.5741743
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -8.826735
• LogD (pH = 7.4): -8.862588
• Log P: -8.826499
• Molar Refractivity: 115.5296 cm^3
• Polarizability: 47.571175 Å^3
• Polar Surface Area: 279.46 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C20H34N4O13