4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid

C15H23NO11 — CID 139295593

IUPAC4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid
SMILESCCCC(=O)N(C(=O)OC(=O)CCC(=O)O)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H23NO11/c1-2-3-8(18)16(15(25)27-10(21)5-4-9(19)20)11-13(23)12(22)7(6-17)26-14(11)24/h7,11-14,17,22-24H,2-6H2,1H3,(H,19,20)/t7-,11-,12-,13-,14?/m1/s1
InChIKeyJSQVXWSQCVNMFH-LZXMZVSGSA-N
MW393.35 g/mol
LogP-2.06
Rot. Bonds7

About 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid

4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid (PubChem CID 139295593) has the molecular formula C15H23NO11 and a molecular weight of 393.35 g/mol. Its IUPAC name is 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid
PubChem CID139295593
Molecular FormulaC15H23NO11
Molecular Weight393.35 g/mol
Exact Mass393.13
IUPAC Name4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid
SMILESCCCC(=O)N(C(=O)OC(=O)CCC(=O)O)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H23NO11/c1-2-3-8(18)16(15(25)27-10(21)5-4-9(19)20)11-13(23)12(22)7(6-17)26-14(11)24/h7,11-14,17,22-24H,2-6H2,1H3,(H,19,20)/t7-,11-,12-,13-,14?/m1/s1
InChIKeyJSQVXWSQCVNMFH-LZXMZVSGSA-N
XLogP-2.06
TPSA191.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.35
LogP ≤ 5-2.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 139295382
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl N-butanoyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
CID 139295943
[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl] 2-(2-methoxyethoxy)ethyl carbonate
CID 156656662
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanoic acid
CID 134501433
N-(pyrrolidin-1-ylmethyl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 139295602
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid
CID 158933659
(2R,3S,4R,5S,6R)-3-(diethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 124748068
(2S,3R,4S,5S,6S)-3-(diethylamino)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 51870558
N-methyl-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]tetradec-9-enamide
CID 141410246
4-hydroxy-4-oxo-N-[(2R,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanimidate
CID 100972316
N-(2-thiophen-2-ylpropan-2-yl)-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 139295266
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227

Frequently Asked Questions

What is the IUPAC name of 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid (CID 139295593) is 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid is CCCC(=O)N(C(=O)OC(=O)CCC(=O)O)[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid?
The InChIKey is JSQVXWSQCVNMFH-LZXMZVSGSA-N. The full InChI is InChI=1S/C15H23NO11/c1-2-3-8(18)16(15(25)27-10(21)5-4-9(19)20)11-13(23)12(22)7(6-17)26-14(11)24/h7,11-14,17,22-24H,2-6H2,1H3,(H,19,20)/t7-,11-,12-,13-,14?/m1/s1.
What are the key properties of 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid?
4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid has a molecular weight of 393.35 g/mol, XLogP of -2.06, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butanoyl-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 139295593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).