3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid

C16H20N2O5 — CID 94723734

IUPAC3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
SMILESCCN1C(=O)COc2ccc(C(=O)CN(C)CCC(=O)O)cc21
InChIInChI=1S/C16H20N2O5/c1-3-18-12-8-11(4-5-14(12)23-10-15(18)20)13(19)9-17(2)7-6-16(21)22/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyKJMSMLVRLPGRLP-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.02
Rot. Bonds7

About 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid

3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 94723734) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID94723734
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Name3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
SMILESCCN1C(=O)COc2ccc(C(=O)CN(C)CCC(=O)O)cc21
InChIInChI=1S/C16H20N2O5/c1-3-18-12-8-11(4-5-14(12)23-10-15(18)20)13(19)9-17(2)7-6-16(21)22/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,21,22)
InChIKeyKJMSMLVRLPGRLP-UHFFFAOYSA-N
XLogP1.02
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid with MolForge

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Related Compounds

3-[(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-(2-methylpropyl)amino]propanoic acid
CID 95508326
4-ethyl-6-hydroxy-1,4-benzoxazin-3-one
CID 82063398
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
4-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfanylbutanenitrile
CID 96695195
4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026250
4-ethyl-6-[2-(6-methylpyrimidin-4-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
CID 46304628
3-[[2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 39165143
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023835
4-[[2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]butanoic acid
CID 82033065
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
N-(2-ethoxyphenyl)-2-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]sulfonylacetamide
CID 23408325
4-ethyl-6-[2-(4-methylquinolin-2-yl)sulfanylacetyl]-1,4-benzoxazin-3-one
CID 27262278

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid (CID 94723734) is 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid is CCN1C(=O)COc2ccc(C(=O)CN(C)CCC(=O)O)cc21.
What is the InChIKey of 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is KJMSMLVRLPGRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-3-18-12-8-11(4-5-14(12)23-10-15(18)20)13(19)9-17(2)7-6-16(21)22/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,21,22).
What are the key properties of 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid?
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 320.35 g/mol, XLogP of 1.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 94723734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).