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

C12H14N2O5 — CID 115123047

IUPAC3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
SMILESO=C(O)CC(O)CNCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H14N2O5/c15-8(4-11(16)17)6-13-5-7-1-2-10-9(3-7)14-12(18)19-10/h1-3,8,13,15H,4-6H2,(H,14,18)(H,16,17)
InChIKeyAPHHXGBYZVPROH-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.05
Rot. Bonds6

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

3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid (PubChem CID 115123047) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
PubChem CID115123047
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
SMILESO=C(O)CC(O)CNCc1ccc2oc(=O)[nH]c2c1
InChIInChI=1S/C12H14N2O5/c15-8(4-11(16)17)6-13-5-7-1-2-10-9(3-7)14-12(18)19-10/h1-3,8,13,15H,4-6H2,(H,14,18)(H,16,17)
InChIKeyAPHHXGBYZVPROH-UHFFFAOYSA-N
XLogP0.05
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.05
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)amino]butanoic acid
CID 115122893
5-[(sulfanylmethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115227979
4-oxo-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid
CID 82501414
1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242954
5-[(2-aminoethylamino)methyl]-3H-1,3-benzoxazol-2-one
CID 115195344
5-(hydrazinylmethyl)-3H-1,3-benzoxazol-2-one
CID 116932358
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2-phenylacetamide
CID 110786737
2-ethyl-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 110786713
3-oxo-N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]butanamide
CID 115176424
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123003
4-(1,3-benzoxazol-6-ylmethylamino)-3-hydroxybutanoic acid
CID 115123039
2-amino-3-(2-oxo-3H-1,3-benzoxazol-5-yl)propanoic acid;hydrochloride
CID 70618768

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid (CID 115123047) is 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid is O=C(O)CC(O)CNCc1ccc2oc(=O)[nH]c2c1.
What is the InChIKey of 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
The InChIKey is APHHXGBYZVPROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-8(4-11(16)17)6-13-5-7-1-2-10-9(3-7)14-12(18)19-10/h1-3,8,13,15H,4-6H2,(H,14,18)(H,16,17).
What are the key properties of 3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid?
3-hydroxy-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]butanoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.05, 6 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)methylamino]butanoic acid is sourced from PubChem (CID 115123047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).