3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid

C11H12N2O5 — CID 82348543

IUPAC3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
SMILESNC(CC(=O)O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H12N2O5/c12-6(4-9(14)15)10(16)5-1-2-7-8(3-5)18-11(17)13-7/h1-3,6,10,16H,4,12H2,(H,13,17)(H,14,15)
InChIKeyKOTSXQXHKGFKOL-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.04
Rot. Bonds4

About 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid

3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid (PubChem CID 82348543) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid.

Molecular Properties

Compound Name3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
PubChem CID82348543
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
SMILESNC(CC(=O)O)C(O)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C11H12N2O5/c12-6(4-9(14)15)10(16)5-1-2-7-8(3-5)18-11(17)13-7/h1-3,6,10,16H,4,12H2,(H,13,17)(H,14,15)
InChIKeyKOTSXQXHKGFKOL-UHFFFAOYSA-N
XLogP-0.04
TPSA129.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dihydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid
CID 171877904
4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid
CID 82348540
5-hydroxy-5-(2-oxo-3H-1,3-benzoxazol-6-yl)pentanoic acid
CID 43322377
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(1,2-diaminoethyl)-3H-1,3-benzoxazol-2-one
CID 116855514
2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 54592974
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
CID 116859829
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-(2-amino-1-phenylethyl)-3H-1,3-benzoxazol-2-one
CID 82499590
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid?
The IUPAC name of 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid (CID 82348543) is 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid.
What is the SMILES notation for 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid?
The canonical SMILES for 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid is NC(CC(=O)O)C(O)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid?
The InChIKey is KOTSXQXHKGFKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c12-6(4-9(14)15)10(16)5-1-2-7-8(3-5)18-11(17)13-7/h1-3,6,10,16H,4,12H2,(H,13,17)(H,14,15).
What are the key properties of 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid?
3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid has a molecular weight of 252.23 g/mol, XLogP of -0.04, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)butanoic acid is sourced from PubChem (CID 82348543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).