2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

C11H20N2O7S — CID 86272195

About 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide

2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (PubChem CID 86272195) has the molecular formula C11H20N2O7S and a molecular weight of 324.36 g/mol. Its IUPAC name is 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

Molecular Properties

• Compound Name: 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
• PubChem CID: 86272195
• Molecular Formula: C11H20N2O7S
• Molecular Weight: 324.36 g/mol
• Exact Mass: 324.10
• IUPAC Name: 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
• SMILES: CC(=O)NC(CS)C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C11H20N2O7S/c1-4(15)12-5(3-21)10(18)13-7-9(17)8(16)6(2-14)20-11(7)19/h5-9,11,14,16-17,19,21H,2-3H2,1H3,(H,12,15)(H,13,18)/t5?,6-,7-,8+,9-,11-/m1/s1
• InChIKey: PZBDFUYTVOKHNT-NJJGXCKZSA-N
• XLogP: -3.66
• TPSA: 148.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	324.36
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The IUPAC name of 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide (CID 86272195) is 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide.

What is the SMILES notation for 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The canonical SMILES for 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is CC(=O)NC(CS)C(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O.

What is the InChIKey of 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

The InChIKey is PZBDFUYTVOKHNT-NJJGXCKZSA-N. The full InChI is InChI=1S/C11H20N2O7S/c1-4(15)12-5(3-21)10(18)13-7-9(17)8(16)6(2-14)20-11(7)19/h5-9,11,14,16-17,19,21H,2-3H2,1H3,(H,12,15)(H,13,18)/t5?,6-,7-,8+,9-,11-/m1/s1.

What are the key properties of 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide?

2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide has a molecular weight of 324.36 g/mol, XLogP of -3.66, 5 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetamido-3-sulfanyl-N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 86272195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).