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

C13H25N2O11P — CID 175288454

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

methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid (PubChem CID 175288454) has the molecular formula C13H25N2O11P and a molecular weight of 416.32 g/mol. Its IUPAC name is methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid.

Molecular Properties

• Compound Name: methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid
• PubChem CID: 175288454
• Molecular Formula: C13H25N2O11P
• Molecular Weight: 416.32 g/mol
• Exact Mass: 416.12
• IUPAC Name: methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid
• SMILES: COC(=O)C1=C[C@H](N)[C@@H](NC(C)=O)[C@H](C(OC)C(O)CO)O1.O=P(O)(O)O
• InChI: InChI=1S/C13H22N2O7.H3O4P/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);(H3,1,2,3,4)/t7-,8?,10+,11?,12+;/m0./s1
• InChIKey: SCNQPEMAGODEQV-PEHSAAOGSA-N
• XLogP: -3.29
• TPSA: 218.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.32
LogP ≤ 5	-3.29
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid (CID 175288454) is methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid.

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

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

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

The InChIKey is SCNQPEMAGODEQV-PEHSAAOGSA-N. The full InChI is InChI=1S/C13H22N2O7.H3O4P/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);(H3,1,2,3,4)/t7-,8?,10+,11?,12+;/m0./s1.

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

methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid has a molecular weight of 416.32 g/mol, XLogP of -3.29, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,3R,4S)-3-acetamido-4-amino-2-(2,3-dihydroxy-1-methoxypropyl)-3,4-dihydro-2H-pyran-6-carboxylate;phosphoric acid is sourced from PubChem (CID 175288454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).