3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid

C22H22N2O6 — CID 108805234

IUPAC3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(C(=O)NCCC(=O)O)cc3)ccc2O1
InChIInChI=1S/C22H22N2O6/c1-22(2)12-17(25)16-11-14(5-8-18(16)30-22)21(29)24-15-6-3-13(4-7-15)20(28)23-10-9-19(26)27/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)
InChIKeyAZHZBYZUBZYYAR-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.89
Rot. Bonds6

About 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid

3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid (PubChem CID 108805234) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid
PubChem CID108805234
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid
SMILESCC1(C)CC(=O)c2cc(C(=O)Nc3ccc(C(=O)NCCC(=O)O)cc3)ccc2O1
InChIInChI=1S/C22H22N2O6/c1-22(2)12-17(25)16-11-14(5-8-18(16)30-22)21(29)24-15-6-3-13(4-7-15)20(28)23-10-9-19(26)27/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,29)(H,26,27)
InChIKeyAZHZBYZUBZYYAR-UHFFFAOYSA-N
XLogP2.89
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid 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

N-(4-ethylphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805240
N-(4-iodophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793309
N-(4-ethoxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793188
N-(4-cyanophenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793202
N-[2-(diethylamino)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793220
4-[[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]methyl]benzoic acid
CID 108793216
N-[4-(acetylsulfamoyl)phenyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108793317
N-(3,5-dichloro-4-hydroxyphenyl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805246
2,2-dimethyl-4-oxo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]-3H-chromene-6-carboxamide
CID 108744668
2,2-dimethyl-4-oxo-N-pyridin-3-yl-3H-chromene-6-carboxamide
CID 108793239
4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]-3-hydroxybenzoic acid
CID 108744223
N-[2-(2,4-dioxo-1,3-thiazolidin-3-yl)ethyl]-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108805106

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid (CID 108805234) is 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid is CC1(C)CC(=O)c2cc(C(=O)Nc3ccc(C(=O)NCCC(=O)O)cc3)ccc2O1.
What is the InChIKey of 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid?
The InChIKey is AZHZBYZUBZYYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-22(2)12-17(25)16-11-14(5-8-18(16)30-22)21(29)24-15-6-3-13(4-7-15)20(28)23-10-9-19(26)27/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)(H,24,29)(H,26,27).
What are the key properties of 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid?
3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid has a molecular weight of 410.43 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,2-dimethyl-4-oxo-3H-chromene-6-carbonyl)amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 108805234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).