[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C15H17N3O6 — CID 7737431

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCNC(=O)NC(=O)COC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C15H17N3O6/c1-16-15(22)17-12(19)8-24-14(21)6-7-18-10-4-2-3-5-11(10)23-9-13(18)20/h2-5H,6-9H2,1H3,(H2,16,17,19,22)
InChIKeyOTINNEAHBMFEFS-UHFFFAOYSA-N
MW335.32 g/mol
LogP-0.20
Rot. Bonds5

About [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 7737431) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID7737431
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCNC(=O)NC(=O)COC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C15H17N3O6/c1-16-15(22)17-12(19)8-24-14(21)6-7-18-10-4-2-3-5-11(10)23-9-13(18)20/h2-5H,6-9H2,1H3,(H2,16,17,19,22)
InChIKeyOTINNEAHBMFEFS-UHFFFAOYSA-N
XLogP-0.20
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737421
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737555
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11914464
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737413
(3-cyano-4-imino-2-oxopentyl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7542484
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 7737431) is [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is CNC(=O)NC(=O)COC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is OTINNEAHBMFEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O6/c1-16-15(22)17-12(19)8-24-14(21)6-7-18-10-4-2-3-5-11(10)23-9-13(18)20/h2-5H,6-9H2,1H3,(H2,16,17,19,22).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 335.32 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 7737431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).