3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid

C13H14N2O5 — CID 60989417

IUPAC3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H14N2O5/c1-15(5-4-12(17)18)13(19)8-2-3-10-9(6-8)14-11(16)7-20-10/h2-3,6H,4-5,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyWNRBYFDWYWAIRJ-UHFFFAOYSA-N
MW278.26 g/mol
LogP0.56
Rot. Bonds4

About 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid

3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid (PubChem CID 60989417) has the molecular formula C13H14N2O5 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
PubChem CID60989417
Molecular FormulaC13H14N2O5
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H14N2O5/c1-15(5-4-12(17)18)13(19)8-2-3-10-9(6-8)14-11(16)7-20-10/h2-3,6H,4-5,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyWNRBYFDWYWAIRJ-UHFFFAOYSA-N
XLogP0.56
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763786
N-[3-[3-fluoropropanoyl(methyl)amino]propyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 166370616
3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
CID 61006659
N-methyl-3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-6-carboxamide
CID 78843937
3-[methyl-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]propanoic acid
CID 119362586
N-[(3-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17403166
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17463334
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
N-(2-methoxyethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 83274535
6-[3-[di(propan-2-yl)amino]propanoyl]-4H-1,4-benzoxazin-3-one
CID 59028425
N-cyclooctyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 51101453

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid (CID 60989417) is 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid is CN(CCC(=O)O)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid?
The InChIKey is WNRBYFDWYWAIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5/c1-15(5-4-12(17)18)13(19)8-2-3-10-9(6-8)14-11(16)7-20-10/h2-3,6H,4-5,7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid?
3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid has a molecular weight of 278.26 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 60989417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).