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

C12H12N2O5 — CID 82501414

IUPAC4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H12N2O5/c15-10(3-4-11(16)17)13-6-7-1-2-9-8(5-7)14-12(18)19-9/h1-2,5H,3-4,6H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyVHZUXZIKQBGJRY-UHFFFAOYSA-N
MW264.24 g/mol
LogP0.60
Rot. Bonds5

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

4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid (PubChem CID 82501414) has the molecular formula C12H12N2O5 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
PubChem CID82501414
Molecular FormulaC12H12N2O5
Molecular Weight264.24 g/mol
Exact Mass264.07
IUPAC Name4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
SMILESO=C(O)CCC(=O)NCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H12N2O5/c15-10(3-4-11(16)17)13-6-7-1-2-9-8(5-7)14-12(18)19-9/h1-2,5H,3-4,6H2,(H,13,15)(H,14,18)(H,16,17)
InChIKeyVHZUXZIKQBGJRY-UHFFFAOYSA-N
XLogP0.60
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2-phenylacetamide
CID 110786737
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
N-benzyl-2-(2-oxo-3H-1,3-benzoxazol-5-yl)acetamide
CID 110773952
3-(3-fluorophenyl)-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]propanamide
CID 110786774
N-[(3-methylphenyl)methyl]-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 110390393
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 12925401
4-oxo-4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methylamino]butanoic acid
CID 82501247
N-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanamide
CID 110786460
1-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775568
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
3-chloro-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]propanamide
CID 115162652

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
The IUPAC name of 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid (CID 82501414) is 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
The canonical SMILES for 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid is O=C(O)CCC(=O)NCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
The InChIKey is VHZUXZIKQBGJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5/c15-10(3-4-11(16)17)13-6-7-1-2-9-8(5-7)14-12(18)19-9/h1-2,5H,3-4,6H2,(H,13,15)(H,14,18)(H,16,17).
What are the key properties of 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid has a molecular weight of 264.24 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 82501414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).