3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid

C14H16N2O5 — CID 61006659

IUPAC3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C14H16N2O5/c1-2-16(6-5-13(18)19)14(20)9-3-4-10-11(7-9)21-8-12(17)15-10/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyZMKNDHSQCKWIOU-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.95
Rot. Bonds5

About 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid

3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid (PubChem CID 61006659) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
PubChem CID61006659
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C14H16N2O5/c1-2-16(6-5-13(18)19)14(20)9-3-4-10-11(7-9)21-8-12(17)15-10/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)(H,18,19)
InChIKeyZMKNDHSQCKWIOU-UHFFFAOYSA-N
XLogP0.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-N,N-dipropyl-4H-1,4-benzoxazine-7-carboxamide
CID 29373690
3-[methyl-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]propanoic acid
CID 60989417
N-(2-ethylbutyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 115612739
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 79290683
3-[(3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]propanoic acid
CID 146018163
7-benzoyl-4H-1,4-benzoxazin-3-one
CID 3087778
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
N-benzyl-N-(furan-2-ylmethyl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 37429056
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-[2-(2-ethoxyphenoxy)ethyl]-N-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 50966571

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid (CID 61006659) is 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid?
The InChIKey is ZMKNDHSQCKWIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-2-16(6-5-13(18)19)14(20)9-3-4-10-11(7-9)21-8-12(17)15-10/h3-4,7H,2,5-6,8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid?
3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid has a molecular weight of 292.29 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)amino]propanoic acid is sourced from PubChem (CID 61006659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).