4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid

C18H32N2O14 — CID 22971900

IUPAC4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C18H32N2O14/c21-5-7(23)16(34-18-15(31)12(28)11(27)8(6-22)33-18)13(29)14(30)17(32)20-4-3-19-9(24)1-2-10(25)26/h7-8,11-16,18,21-23,27-31H,1-6H2,(H,19,24)(H,20,32)(H,25,26)
InChIKeyLTNICWCASDZWSS-UHFFFAOYSA-N
MW500.45 g/mol
LogP-6.66
Rot. Bonds14

About 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid

4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid (PubChem CID 22971900) has the molecular formula C18H32N2O14 and a molecular weight of 500.45 g/mol. Its IUPAC name is 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid
PubChem CID22971900
Molecular FormulaC18H32N2O14
Molecular Weight500.45 g/mol
Exact Mass500.19
IUPAC Name4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO
InChIInChI=1S/C18H32N2O14/c21-5-7(23)16(34-18-15(31)12(28)11(27)8(6-22)33-18)13(29)14(30)17(32)20-4-3-19-9(24)1-2-10(25)26/h7-8,11-16,18,21-23,27-31H,1-6H2,(H,19,24)(H,20,32)(H,25,26)
InChIKeyLTNICWCASDZWSS-UHFFFAOYSA-N
XLogP-6.66
TPSA275.80 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.45
LogP ≤ 5-6.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid (CID 22971900) is 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid is O=C(O)CCC(=O)NCCNC(=O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO.
What is the InChIKey of 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid?
The InChIKey is LTNICWCASDZWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O14/c21-5-7(23)16(34-18-15(31)12(28)11(27)8(6-22)33-18)13(29)14(30)17(32)20-4-3-19-9(24)1-2-10(25)26/h7-8,11-16,18,21-23,27-31H,1-6H2,(H,19,24)(H,20,32)(H,25,26).
What are the key properties of 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid?
4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid has a molecular weight of 500.45 g/mol, XLogP of -6.66, 14 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[2-[[2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethylamino]butanoic acid is sourced from PubChem (CID 22971900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).