3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid

C9H9NO6 — CID 88998243

IUPAC3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(=O)c(O)co1
InChIInChI=1S/C9H9NO6/c11-5-3-7(16-4-6(5)12)9(15)10-2-1-8(13)14/h3-4,12H,1-2H2,(H,10,15)(H,13,14)
InChIKeyYOXISDQYJVUITH-UHFFFAOYSA-N
MW227.17 g/mol
LogP-0.45
Rot. Bonds4

About 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid

3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid (PubChem CID 88998243) has the molecular formula C9H9NO6 and a molecular weight of 227.17 g/mol. Its IUPAC name is 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid
PubChem CID88998243
Molecular FormulaC9H9NO6
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1cc(=O)c(O)co1
InChIInChI=1S/C9H9NO6/c11-5-3-7(16-4-6(5)12)9(15)10-2-1-8(13)14/h3-4,12H,1-2H2,(H,10,15)(H,13,14)
InChIKeyYOXISDQYJVUITH-UHFFFAOYSA-N
XLogP-0.45
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid (CID 88998243) is 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid is O=C(O)CCNC(=O)c1cc(=O)c(O)co1.
What is the InChIKey of 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid?
The InChIKey is YOXISDQYJVUITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6/c11-5-3-7(16-4-6(5)12)9(15)10-2-1-8(13)14/h3-4,12H,1-2H2,(H,10,15)(H,13,14).
What are the key properties of 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid?
3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid has a molecular weight of 227.17 g/mol, XLogP of -0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-hydroxy-4-oxopyran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 88998243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).