methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid

C13H24N2O11S — CID 175288472

About methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid

methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid (PubChem CID 175288472) has the molecular formula C13H24N2O11S and a molecular weight of 416.41 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid
• PubChem CID: 175288472
• Molecular Formula: C13H24N2O11S
• Molecular Weight: 416.41 g/mol
• Exact Mass: 416.11
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid
• SMILES: COC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](OC)[C@H](O)CO)O1.O=S(=O)(O)O
• InChI: InChI=1S/C13H22N2O7.H2O4S/c1-6(17)15-10-7(14)4-9(13(19)21-3)22-12(10)11(20-2)8(18)5-16;1-5(2,3)4/h4,7-8,10-12,16,18H,5,14H2,1-3H3,(H,15,17);(H2,1,2,3,4)/t7-,8+,10+,11+,12+;/m0./s1
• InChIKey: UEPWILIEJPKKEN-VTSRNBTQSA-N
• XLogP: -3.01
• TPSA: 214.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.41
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid?

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid (CID 175288472) is methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid.

What is the SMILES notation for methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid?

The canonical SMILES for methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid is COC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)[C@H]([C@H](OC)[C@H](O)CO)O1.O=S(=O)(O)O.

What is the InChIKey of methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid?

The InChIKey is UEPWILIEJPKKEN-VTSRNBTQSA-N. The full InChI is InChI=1S/C13H22N2O7.H2O4S/c1-6(17)15-10-7(14)4-9(13(19)21-3)22-12(10)11(20-2)8(18)5-16;1-5(2,3)4/h4,7-8,10-12,16,18H,5,14H2,1-3H3,(H,15,17);(H2,1,2,3,4)/t7-,8+,10+,11+,12+;/m0./s1.

What are the key properties of methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid?

methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid has a molecular weight of 416.41 g/mol, XLogP of -3.01, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-4-amino-2-[(1R,2R)-2,3-dihydroxy-1-methoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylate;sulfuric acid is sourced from PubChem (CID 175288472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).