N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide

C15H27NO15 — CID 144594634

About N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide

N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide (PubChem CID 144594634) has the molecular formula C15H27NO15 and a molecular weight of 461.37 g/mol. Its IUPAC name is N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide
• PubChem CID: 144594634
• Molecular Formula: C15H27NO15
• Molecular Weight: 461.37 g/mol
• Exact Mass: 461.14
• IUPAC Name: N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide
• SMILES: C[C@@H](O)C(CO)OC(OC1C(CO)OC(N(O)C(=O)C(O)=C(O)O)C(O)C1O)C(O)O
• InChI: InChI=1S/C15H27NO15/c1-4(19)5(2-17)30-15(14(26)27)31-10-6(3-18)29-12(8(21)7(10)20)16(28)11(23)9(22)13(24)25/h4-8,10,12,14-15,17-22,24-28H,2-3H2,1H3/t4-,5?,6?,7?,8?,10?,12?,15?/m1/s1
• InChIKey: XXNZRTGIDYGUBY-UXPNQVRVSA-N
• XLogP: -4.73
• TPSA: 270.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	461.37
LogP ≤ 5	-4.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide?

The IUPAC name of N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide (CID 144594634) is N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide.

What is the SMILES notation for N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide?

The canonical SMILES for N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide is C[C@@H](O)C(CO)OC(OC1C(CO)OC(N(O)C(=O)C(O)=C(O)O)C(O)C1O)C(O)O.

What is the InChIKey of N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide?

The InChIKey is XXNZRTGIDYGUBY-UXPNQVRVSA-N. The full InChI is InChI=1S/C15H27NO15/c1-4(19)5(2-17)30-15(14(26)27)31-10-6(3-18)29-12(8(21)7(10)20)16(28)11(23)9(22)13(24)25/h4-8,10,12,14-15,17-22,24-28H,2-3H2,1H3/t4-,5?,6?,7?,8?,10?,12?,15?/m1/s1.

What are the key properties of N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide?

N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide has a molecular weight of 461.37 g/mol, XLogP of -4.73, 10 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide is sourced from PubChem (CID 144594634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).