4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid

C16H21NO9 — CID 91398103

IUPAC4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid
SMILESNc1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)CCC(=O)O
InChIInChI=1S/C16H21NO9/c17-12-7(8(19)4-5-11(20)21)2-1-3-9(12)25-16-15(24)14(23)13(22)10(6-18)26-16/h1-3,10,13-16,18,22-24H,4-6,17H2,(H,20,21)/t10-,13-,14+,15-,16?/m1/s1
InChIKeyXEXCWFKGYJFAQK-BEYHXJOYSA-N
MW371.34 g/mol
LogP-1.50
Rot. Bonds7

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

4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid (PubChem CID 91398103) has the molecular formula C16H21NO9 and a molecular weight of 371.34 g/mol. Its IUPAC name is 4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid
PubChem CID91398103
Molecular FormulaC16H21NO9
Molecular Weight371.34 g/mol
Exact Mass371.12
IUPAC Name4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid
SMILESNc1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)CCC(=O)O
InChIInChI=1S/C16H21NO9/c17-12-7(8(19)4-5-11(20)21)2-1-3-9(12)25-16-15(24)14(23)13(22)10(6-18)26-16/h1-3,10,13-16,18,22-24H,4-6,17H2,(H,20,21)/t10-,13-,14+,15-,16?/m1/s1
InChIKeyXEXCWFKGYJFAQK-BEYHXJOYSA-N
XLogP-1.50
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.34
LogP ≤ 5-1.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid (CID 91398103) is 4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid is Nc1c(OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cccc1C(=O)CCC(=O)O.
What is the InChIKey of 4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid?
The InChIKey is XEXCWFKGYJFAQK-BEYHXJOYSA-N. The full InChI is InChI=1S/C16H21NO9/c17-12-7(8(19)4-5-11(20)21)2-1-3-9(12)25-16-15(24)14(23)13(22)10(6-18)26-16/h1-3,10,13-16,18,22-24H,4-6,17H2,(H,20,21)/t10-,13-,14+,15-,16?/m1/s1.
What are the key properties of 4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid?
4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid has a molecular weight of 371.34 g/mol, XLogP of -1.50, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-oxobutanoic acid is sourced from PubChem (CID 91398103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).