methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate

C22H23N3O6 — CID 46584733

IUPACmethyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)CCN2C(=O)C(C)Oc3ccccc32)cc1
InChIInChI=1S/C22H23N3O6/c1-14-22(29)25(17-5-3-4-6-18(17)31-14)12-11-19(26)24-16-9-7-15(8-10-16)21(28)23-13-20(27)30-2/h3-10,14H,11-13H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyJVBKINKEPWMGFS-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.73
Rot. Bonds7

About methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate

methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate (PubChem CID 46584733) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate
PubChem CID46584733
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Namemethyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1ccc(NC(=O)CCN2C(=O)C(C)Oc3ccccc32)cc1
InChIInChI=1S/C22H23N3O6/c1-14-22(29)25(17-5-3-4-6-18(17)31-14)12-11-19(26)24-16-9-7-15(8-10-16)21(28)23-13-20(27)30-2/h3-10,14H,11-13H2,1-2H3,(H,23,28)(H,24,26)
InChIKeyJVBKINKEPWMGFS-UHFFFAOYSA-N
XLogP1.73
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-N-propylbenzamide
CID 55894706
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55614384
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
N-(3-chloro-4-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55451332
N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647504
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
3-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 56686997
N-(2,4-dimethoxyphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265045
methyl 2-[[4-[[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]amino]benzoyl]amino]acetate
CID 56560097
N-(4-imidazo[1,2-a]pyridin-2-ylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 24582273

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate (CID 46584733) is methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1ccc(NC(=O)CCN2C(=O)C(C)Oc3ccccc32)cc1.
What is the InChIKey of methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate?
The InChIKey is JVBKINKEPWMGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-14-22(29)25(17-5-3-4-6-18(17)31-14)12-11-19(26)24-16-9-7-15(8-10-16)21(28)23-13-20(27)30-2/h3-10,14H,11-13H2,1-2H3,(H,23,28)(H,24,26).
What are the key properties of methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate?
methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate has a molecular weight of 425.44 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate is sourced from PubChem (CID 46584733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).