3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid

C20H22ClN3O4 — CID 142770067

IUPAC3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)Nc1cc(C(=O)NC(CC(=O)O)c2ccccc2Cl)ccn1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)19(28)24-16-10-12(8-9-22-16)18(27)23-15(11-17(25)26)13-6-4-5-7-14(13)21/h4-10,15H,11H2,1-3H3,(H,23,27)(H,25,26)(H,22,24,28)
InChIKeyOCJRICTZYFKGOP-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.67
Rot. Bonds6

About 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid

3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid (PubChem CID 142770067) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid
PubChem CID142770067
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid
SMILESCC(C)(C)C(=O)Nc1cc(C(=O)NC(CC(=O)O)c2ccccc2Cl)ccn1
InChIInChI=1S/C20H22ClN3O4/c1-20(2,3)19(28)24-16-10-12(8-9-22-16)18(27)23-15(11-17(25)26)13-6-4-5-7-14(13)21/h4-10,15H,11H2,1-3H3,(H,23,27)(H,25,26)(H,22,24,28)
InChIKeyOCJRICTZYFKGOP-UHFFFAOYSA-N
XLogP3.67
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

(3S)-3-(2-chlorophenyl)-3-(pyridine-2-carbonylamino)propanoic acid
CID 125467429
(3S)-3-(2-chlorophenyl)-3-[(1-methyl-2-oxopyridine-4-carbonyl)amino]propanoic acid
CID 94022754
3-(2-methylphenyl)-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 90094238
(3S)-3-(2-chlorophenyl)-3-(pyrazine-2-carbonylamino)propanoic acid
CID 94182414
(3R)-3-(2-chlorophenyl)-3-[(2,5-dimethylpyrazole-3-carbonyl)amino]propanoic acid
CID 97215063
3-(2-methylphenyl)-3-[[2-(3-phenylphenyl)pyridine-4-carbonyl]amino]propanoic acid
CID 90092943
3-(2-chlorophenyl)-3-[[6-methoxy-5-(3-phenylphenyl)pyridine-3-carbonyl]amino]propanoic acid
CID 122472349
(3S)-3-(2-chlorophenyl)-3-[(1-ethyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 95770938
3-(2-chlorophenyl)-3-[(6-oxo-4,5-dihydro-1H-pyridazine-3-carbonyl)amino]propanoic acid
CID 51078597
(3S)-3-(2-chlorophenyl)-3-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonylamino)propanoic acid
CID 176730473
3-(2-chlorophenyl)-3-(thiophene-2-carbonylamino)propanoic acid
CID 45430554
ethyl 3-(2-chlorophenyl)-3-[(3-methylbenzoyl)amino]propanoate
CID 5164713

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid (CID 142770067) is 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid is CC(C)(C)C(=O)Nc1cc(C(=O)NC(CC(=O)O)c2ccccc2Cl)ccn1.
What is the InChIKey of 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid?
The InChIKey is OCJRICTZYFKGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-20(2,3)19(28)24-16-10-12(8-9-22-16)18(27)23-15(11-17(25)26)13-6-4-5-7-14(13)21/h4-10,15H,11H2,1-3H3,(H,23,27)(H,25,26)(H,22,24,28).
What are the key properties of 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid?
3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid has a molecular weight of 403.87 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-3-[[2-(2,2-dimethylpropanoylamino)pyridine-4-carbonyl]amino]propanoic acid is sourced from PubChem (CID 142770067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).