2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid

C7H11NO4 — CID 122548968

IUPAC2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid
SMILESC=C(O)N(C(=O)C(=O)O)C(C)C
InChIInChI=1S/C7H11NO4/c1-4(2)8(5(3)9)6(10)7(11)12/h4,9H,3H2,1-2H3,(H,11,12)
InChIKeyOGNKMQCJKACSDU-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.34
Rot. Bonds2

About 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid

2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid (PubChem CID 122548968) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid
PubChem CID122548968
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid
SMILESC=C(O)N(C(=O)C(=O)O)C(C)C
InChIInChI=1S/C7H11NO4/c1-4(2)8(5(3)9)6(10)7(11)12/h4,9H,3H2,1-2H3,(H,11,12)
InChIKeyOGNKMQCJKACSDU-UHFFFAOYSA-N
XLogP0.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid (CID 122548968) is 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid is C=C(O)N(C(=O)C(=O)O)C(C)C.
What is the InChIKey of 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid?
The InChIKey is OGNKMQCJKACSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-4(2)8(5(3)9)6(10)7(11)12/h4,9H,3H2,1-2H3,(H,11,12).
What are the key properties of 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid?
2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid has a molecular weight of 173.17 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxyethenyl(propan-2-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 122548968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).