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

C11H12N2O5 — CID 115122893

IUPAC3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESO=C(O)CC(O)CNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H12N2O5/c14-7(4-10(15)16)5-12-6-1-2-9-8(3-6)13-11(17)18-9/h1-3,7,12,14H,4-5H2,(H,13,17)(H,15,16)
InChIKeyQJFBGIFCDQXXGY-UHFFFAOYSA-N
MW252.23 g/mol
LogP0.37
Rot. Bonds5

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

3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid (PubChem CID 115122893) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
PubChem CID115122893
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
SMILESO=C(O)CC(O)CNc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C11H12N2O5/c14-7(4-10(15)16)5-12-6-1-2-9-8(3-6)13-11(17)18-9/h1-3,7,12,14H,4-5H2,(H,13,17)(H,15,16)
InChIKeyQJFBGIFCDQXXGY-UHFFFAOYSA-N
XLogP0.37
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 115123047
5-[(2-amino-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one
CID 115120328
3-hydroxy-4-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115122894
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
5-[(2-hydroxy-2-methylpropyl)amino]-3H-1,3-benzoxazol-2-one
CID 83822765
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645
3-acetamido-N-(2-oxo-3H-1,3-benzoxazol-5-yl)-3-phenylpropanamide
CID 134019701
2,2-dimethyl-4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 65302361
2-(ethylamino)-2-methyl-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 55121279
5-[(4-fluorophenyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 43741452
(2R)-2-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)propanamide
CID 78972326

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid (CID 115122893) is 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid is O=C(O)CC(O)CNc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid?
The InChIKey is QJFBGIFCDQXXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-7(4-10(15)16)5-12-6-1-2-9-8(3-6)13-11(17)18-9/h1-3,7,12,14H,4-5H2,(H,13,17)(H,15,16).
What are the key properties of 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid?
3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid has a molecular weight of 252.23 g/mol, XLogP of 0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]butanoic acid is sourced from PubChem (CID 115122893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).