[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid

C15H26N2O9 — CID 140764536

About [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid

[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid (PubChem CID 140764536) has the molecular formula C15H26N2O9 and a molecular weight of 378.38 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid
• PubChem CID: 140764536
• Molecular Formula: C15H26N2O9
• Molecular Weight: 378.38 g/mol
• Exact Mass: 378.16
• IUPAC Name: [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid
• SMILES: C=C(C)C(=O)NCCOCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(=O)O
• InChI: InChI=1S/C15H26N2O9/c1-8(2)13(21)16-3-4-24-5-6-25-14-10(17-15(22)23)12(20)11(19)9(7-18)26-14/h9-12,14,17-20H,1,3-7H2,2H3,(H,16,21)(H,22,23)/t9-,10-,11-,12-,14-/m0/s1
• InChIKey: FRHKQYOKURHSEU-JNLQPACOSA-N
• XLogP: -2.21
• TPSA: 166.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.38
LogP ≤ 5	-2.21
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid?

The IUPAC name of [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid (CID 140764536) is [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid?

The canonical SMILES for [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid is C=C(C)C(=O)NCCOCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(=O)O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid?

The InChIKey is FRHKQYOKURHSEU-JNLQPACOSA-N. The full InChI is InChI=1S/C15H26N2O9/c1-8(2)13(21)16-3-4-24-5-6-25-14-10(17-15(22)23)12(20)11(19)9(7-18)26-14/h9-12,14,17-20H,1,3-7H2,2H3,(H,16,21)(H,22,23)/t9-,10-,11-,12-,14-/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid?

[(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid has a molecular weight of 378.38 g/mol, XLogP of -2.21, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-[2-(2-methylprop-2-enoylamino)ethoxy]ethoxy]oxan-3-yl]carbamic acid is sourced from PubChem (CID 140764536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).