3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid

C12H19NO11 — CID 18457712

IUPAC3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid
SMILESCCOC(=O)C(NC(=O)[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C12H19NO11/c1-2-23-10(20)5(9(18)19)13-11(21)12(22)8(17)7(16)6(15)4(3-14)24-12/h4-8,14-17,22H,2-3H2,1H3,(H,13,21)(H,18,19)/t4-,5?,6-,7+,8+,12+/m1/s1
InChIKeyXKCRKJANQBWCIO-STLPHVHYSA-N
MW353.28 g/mol
LogP-4.72
Rot. Bonds6

About 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid

3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid (PubChem CID 18457712) has the molecular formula C12H19NO11 and a molecular weight of 353.28 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid
PubChem CID18457712
Molecular FormulaC12H19NO11
Molecular Weight353.28 g/mol
Exact Mass353.10
IUPAC Name3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid
SMILESCCOC(=O)C(NC(=O)[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O
InChIInChI=1S/C12H19NO11/c1-2-23-10(20)5(9(18)19)13-11(21)12(22)8(17)7(16)6(15)4(3-14)24-12/h4-8,14-17,22H,2-3H2,1H3,(H,13,21)(H,18,19)/t4-,5?,6-,7+,8+,12+/m1/s1
InChIKeyXKCRKJANQBWCIO-STLPHVHYSA-N
XLogP-4.72
TPSA203.08 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.28
LogP ≤ 5-4.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid (CID 18457712) is 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid is CCOC(=O)C(NC(=O)[C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O.
What is the InChIKey of 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid?
The InChIKey is XKCRKJANQBWCIO-STLPHVHYSA-N. The full InChI is InChI=1S/C12H19NO11/c1-2-23-10(20)5(9(18)19)13-11(21)12(22)8(17)7(16)6(15)4(3-14)24-12/h4-8,14-17,22H,2-3H2,1H3,(H,13,21)(H,18,19)/t4-,5?,6-,7+,8+,12+/m1/s1.
What are the key properties of 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid?
3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid has a molecular weight of 353.28 g/mol, XLogP of -4.72, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-oxo-2-[[(2S,3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 18457712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).