2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid

C13H14N2O5 — CID 65302361

IUPAC2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCC(C)(CC(=O)Nc1ccc2oc(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C13H14N2O5/c1-13(2,11(17)18)6-10(16)14-7-3-4-9-8(5-7)15-12(19)20-9/h3-5H,6H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyQEQMDGZGDVXAEH-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.56
Rot. Bonds4

About 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid

2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid (PubChem CID 65302361) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
PubChem CID65302361
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESCC(C)(CC(=O)Nc1ccc2oc(=O)[nH]c2c1)C(=O)O
InChIInChI=1S/C13H14N2O5/c1-13(2,11(17)18)6-10(16)14-7-3-4-9-8(5-7)15-12(19)20-9/h3-5H,6H2,1-2H3,(H,14,16)(H,15,19)(H,17,18)
InChIKeyQEQMDGZGDVXAEH-UHFFFAOYSA-N
XLogP1.56
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 12925401
2-amino-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115180967
methyl 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoate
CID 47157162
4-(4-tert-butylphenyl)-4-oxo-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 110410924
4-tert-butyl-N-[2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]ethyl]benzamide
CID 38467290
2-(ethylamino)-2-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 55121279
2-(hydroxymethyl)-N-(2-oxo-3H-1,3-benzoxazol-5-yl)butanamide
CID 115186381
3-acetamido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 47160045
4-tert-butyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)benzamide
CID 38466226
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
5-[(1-amino-2-methylpropan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115131689
7-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)heptanamide;hydrochloride
CID 119709871

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid (CID 65302361) is 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid is CC(C)(CC(=O)Nc1ccc2oc(=O)[nH]c2c1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid?
The InChIKey is QEQMDGZGDVXAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-13(2,11(17)18)6-10(16)14-7-3-4-9-8(5-7)15-12(19)20-9/h3-5H,6H2,1-2H3,(H,14,16)(H,15,19)(H,17,18).
What are the key properties of 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid?
2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid has a molecular weight of 278.26 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 65302361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).