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

C19H25N3O6 — CID 46649269

IUPAC[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C19H25N3O6/c1-12(2)10-20-19(26)21-16(23)11-27-17(24)8-9-22-14-6-4-5-7-15(14)28-13(3)18(22)25/h4-7,12-13H,8-11H2,1-3H3,(H2,20,21,23,26)
InChIKeyKIAJTMGSQAIVPN-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.22
Rot. Bonds7

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

[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46649269) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46649269
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCC(C)CNC(=O)NC(=O)COC(=O)CCN1C(=O)C(C)Oc2ccccc21
InChIInChI=1S/C19H25N3O6/c1-12(2)10-20-19(26)21-16(23)11-27-17(24)8-9-22-14-6-4-5-7-15(14)28-13(3)18(22)25/h4-7,12-13H,8-11H2,1-3H3,(H2,20,21,23,26)
InChIKeyKIAJTMGSQAIVPN-UHFFFAOYSA-N
XLogP1.22
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate with MolForge

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Related Compounds

[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649242
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649302
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649350
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351013
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649252
N-(2-hydroxypropyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 78828367
N-[2-(methylamino)propyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 120830439
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46650801
[2-[[5-(4-chlorophenyl)furan-2-yl]methylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55462864
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648771
2-(1,3-dioxoisoindol-2-yl)ethyl 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648744

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46649269) is [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is CC(C)CNC(=O)NC(=O)COC(=O)CCN1C(=O)C(C)Oc2ccccc21.
What is the InChIKey of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is KIAJTMGSQAIVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-12(2)10-20-19(26)21-16(23)11-27-17(24)8-9-22-14-6-4-5-7-15(14)28-13(3)18(22)25/h4-7,12-13H,8-11H2,1-3H3,(H2,20,21,23,26).
What are the key properties of [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 391.42 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46649269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).