2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid

C11H11N3O4 — CID 115180959

IUPAC2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid
SMILESNC(CC(=O)Nc1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C11H11N3O4/c12-7(11(16)17)4-10(15)14-6-1-2-8-9(3-6)18-5-13-8/h1-3,5,7H,4,12H2,(H,14,15)(H,16,17)
InChIKeyBQEMYTDMXYNJJZ-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.57
Rot. Bonds4

About 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid

2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid (PubChem CID 115180959) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid
PubChem CID115180959
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid
SMILESNC(CC(=O)Nc1ccc2ncoc2c1)C(=O)O
InChIInChI=1S/C11H11N3O4/c12-7(11(16)17)4-10(15)14-6-1-2-8-9(3-6)18-5-13-8/h1-3,5,7H,4,12H2,(H,14,15)(H,16,17)
InChIKeyBQEMYTDMXYNJJZ-UHFFFAOYSA-N
XLogP0.57
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
N-(1,3-benzoxazol-6-yl)butanamide
CID 110728829
3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
CID 115154852
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
N-(1,3-benzoxazol-6-yl)-2-(4-fluorophenyl)acetamide
CID 110728862
3-amino-N-(1,3-benzoxazol-6-yl)-2-methylpropanamide
CID 115153507
methyl 4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoate
CID 110728836
benzyl N-(1,3-benzoxazol-6-yl)carbamate
CID 110728886
N-(1,3-benzoxazol-6-yl)-1-cyanoformamide
CID 115171898
N-(1,3-benzoxazol-5-yl)-2-phenylacetamide
CID 110728668
2-amino-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115180967
4-amino-N-(1,3-benzoxazol-6-yl)-2,2-dimethylbutanamide
CID 115156904

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid (CID 115180959) is 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid is NC(CC(=O)Nc1ccc2ncoc2c1)C(=O)O.
What is the InChIKey of 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid?
The InChIKey is BQEMYTDMXYNJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c12-7(11(16)17)4-10(15)14-6-1-2-8-9(3-6)18-5-13-8/h1-3,5,7H,4,12H2,(H,14,15)(H,16,17).
What are the key properties of 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid?
2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid has a molecular weight of 249.23 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1,3-benzoxazol-6-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 115180959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).