N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide

C15H28N2O7S — CID 91464782

About N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide

N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide (PubChem CID 91464782) has the molecular formula C15H28N2O7S and a molecular weight of 380.46 g/mol. Its IUPAC name is N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide.

Molecular Properties

• Compound Name: N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
• PubChem CID: 91464782
• Molecular Formula: C15H28N2O7S
• Molecular Weight: 380.46 g/mol
• Exact Mass: 380.16
• IUPAC Name: N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide
• SMILES: CC(=O)N[C@H]1C(OCCCNC(=O)CCCS)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C15H28N2O7S/c1-9(19)17-12-14(22)13(21)10(8-18)24-15(12)23-6-3-5-16-11(20)4-2-7-25/h10,12-15,18,21-22,25H,2-8H2,1H3,(H,16,20)(H,17,19)/t10-,12-,13-,14-,15?/m1/s1
• InChIKey: JZOWRNIRRQACGN-RKHBJWJHSA-N
• XLogP: -1.84
• TPSA: 137.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.46
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide?

The IUPAC name of N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide (CID 91464782) is N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide.

What is the SMILES notation for N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide?

The canonical SMILES for N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide is CC(=O)N[C@H]1C(OCCCNC(=O)CCCS)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide?

The InChIKey is JZOWRNIRRQACGN-RKHBJWJHSA-N. The full InChI is InChI=1S/C15H28N2O7S/c1-9(19)17-12-14(22)13(21)10(8-18)24-15(12)23-6-3-5-16-11(20)4-2-7-25/h10,12-15,18,21-22,25H,2-8H2,1H3,(H,16,20)(H,17,19)/t10-,12-,13-,14-,15?/m1/s1.

What are the key properties of N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide?

N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide has a molecular weight of 380.46 g/mol, XLogP of -1.84, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]-4-sulfanylbutanamide is sourced from PubChem (CID 91464782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).