(2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate

C11H24N2O10 — CID 173278122

About (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate

(2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate (PubChem CID 173278122) has the molecular formula C11H24N2O10 and a molecular weight of 344.32 g/mol. Its IUPAC name is (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate.

Molecular Properties

• Compound Name: (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate
• PubChem CID: 173278122
• Molecular Formula: C11H24N2O10
• Molecular Weight: 344.32 g/mol
• Exact Mass: 344.14
• IUPAC Name: (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate
• SMILES: CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@@H]1CCC(O)(O)O.O.O.O
• InChI: InChI=1S/C11H18N2O7.3H2O/c1-5(14)13-9-6(12)4-8(10(15)16)20-7(9)2-3-11(17,18)19;;;/h4,6-7,9,17-19H,2-3,12H2,1H3,(H,13,14)(H,15,16);3*1H2/t6-,7+,9+;;;/m0.../s1
• InChIKey: IPAGDUCYJXRSCX-DIYVWJCISA-N
• XLogP: -4.88
• TPSA: 256.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	344.32
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate?

The IUPAC name of (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate (CID 173278122) is (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate.

What is the SMILES notation for (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate?

The canonical SMILES for (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate is CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@@H]1CCC(O)(O)O.O.O.O.

What is the InChIKey of (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate?

The InChIKey is IPAGDUCYJXRSCX-DIYVWJCISA-N. The full InChI is InChI=1S/C11H18N2O7.3H2O/c1-5(14)13-9-6(12)4-8(10(15)16)20-7(9)2-3-11(17,18)19;;;/h4,6-7,9,17-19H,2-3,12H2,1H3,(H,13,14)(H,15,16);3*1H2/t6-,7+,9+;;;/m0.../s1.

What are the key properties of (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate?

(2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate has a molecular weight of 344.32 g/mol, XLogP of -4.88, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S)-3-acetamido-4-amino-2-(3,3,3-trihydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid;trihydrate is sourced from PubChem (CID 173278122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).