3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid

C12H14N2O5 — CID 115122875

IUPAC3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid
SMILESO=C(O)CC(O)CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O5/c15-8(4-12(17)18)5-13-7-1-2-10-9(3-7)14-11(16)6-19-10/h1-3,8,13,15H,4-6H2,(H,14,16)(H,17,18)
InChIKeyYGSCCYGREFEZTL-UHFFFAOYSA-N
MW266.25 g/mol
LogP0.26
Rot. Bonds5

About 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid

3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid (PubChem CID 115122875) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid
PubChem CID115122875
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid
SMILESO=C(O)CC(O)CNc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O5/c15-8(4-12(17)18)5-13-7-1-2-10-9(3-7)14-11(16)6-19-10/h1-3,8,13,15H,4-6H2,(H,14,16)(H,17,18)
InChIKeyYGSCCYGREFEZTL-UHFFFAOYSA-N
XLogP0.26
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
3-hydroxy-4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]butanoic acid
CID 115122854
2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]methyl]butanenitrile
CID 115253534
6-[2-(methylaminomethyl)butylamino]-4H-1,4-benzoxazin-3-one
CID 115254801
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-[(4-amino-3,3-dimethylbutyl)amino]-4H-1,4-benzoxazin-3-one
CID 115204716
2-amino-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 61250377
4-amino-3-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 81087224
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid?
The IUPAC name of 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid (CID 115122875) is 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid?
The canonical SMILES for 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid is O=C(O)CC(O)CNc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid?
The InChIKey is YGSCCYGREFEZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-8(4-12(17)18)5-13-7-1-2-10-9(3-7)14-11(16)6-19-10/h1-3,8,13,15H,4-6H2,(H,14,16)(H,17,18).
What are the key properties of 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid?
3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid has a molecular weight of 266.25 g/mol, XLogP of 0.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]butanoic acid is sourced from PubChem (CID 115122875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).