5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid

C10H13NO5 — CID 3050573

IUPAC5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid
SMILESCC(C)NCc1oc(C(=O)O)cc(=O)c1O
InChIInChI=1S/C10H13NO5/c1-5(2)11-4-8-9(13)6(12)3-7(16-8)10(14)15/h3,5,11,13H,4H2,1-2H3,(H,14,15)
InChIKeyJHJLZXABOGNEFF-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.54
Rot. Bonds4

About 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid

5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid (PubChem CID 3050573) has the molecular formula C10H13NO5 and a molecular weight of 227.22 g/mol. Its IUPAC name is 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid.

Molecular Properties

Compound Name5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid
PubChem CID3050573
Molecular FormulaC10H13NO5
Molecular Weight227.22 g/mol
Exact Mass227.08
IUPAC Name5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid
SMILESCC(C)NCc1oc(C(=O)O)cc(=O)c1O
InChIInChI=1S/C10H13NO5/c1-5(2)11-4-8-9(13)6(12)3-7(16-8)10(14)15/h3,5,11,13H,4H2,1-2H3,(H,14,15)
InChIKeyJHJLZXABOGNEFF-UHFFFAOYSA-N
XLogP0.54
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid?
The IUPAC name of 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid (CID 3050573) is 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid.
What is the SMILES notation for 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid?
The canonical SMILES for 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid is CC(C)NCc1oc(C(=O)O)cc(=O)c1O.
What is the InChIKey of 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid?
The InChIKey is JHJLZXABOGNEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO5/c1-5(2)11-4-8-9(13)6(12)3-7(16-8)10(14)15/h3,5,11,13H,4H2,1-2H3,(H,14,15).
What are the key properties of 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid?
5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-oxo-6-[(propan-2-ylamino)methyl]pyran-2-carboxylic acid is sourced from PubChem (CID 3050573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).