3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

C17H17ClN2O4 — CID 72661502

IUPAC3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccccc2C)nc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-10-5-3-4-6-11(10)13(9-15(21)22)20-17(23)12-7-8-14(24-2)16(18)19-12/h3-8,13H,9H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyJZTHSNFKVKPCTI-UHFFFAOYSA-N
MW348.79 g/mol
LogP3.00
Rot. Bonds6

About 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid

3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 72661502) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
PubChem CID72661502
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC Name3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccccc2C)nc1Cl
InChIInChI=1S/C17H17ClN2O4/c1-10-5-3-4-6-11(10)13(9-15(21)22)20-17(23)12-7-8-14(24-2)16(18)19-12/h3-8,13H,9H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyJZTHSNFKVKPCTI-UHFFFAOYSA-N
XLogP3.00
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 102594257
3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 122472245
(3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 102594258
ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate
CID 88924989
3-(2-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 90093433
(3S)-3-(2-methylphenyl)-3-[[6-(3-phenylphenyl)pyridine-2-carbonyl]amino]propanoic acid
CID 90093169
(3S)-3-[[2-(2-chloroanilino)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 89397172
3-[[6-(2-ethoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 90095528
3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 120532079
3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
CID 122472396
3-[[6-(5-tert-butyl-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 122472234
3-[[6-(2-ethylfuran-3-yl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 90095496

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid (CID 72661502) is 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is COc1ccc(C(=O)NC(CC(=O)O)c2ccccc2C)nc1Cl.
What is the InChIKey of 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is JZTHSNFKVKPCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-10-5-3-4-6-11(10)13(9-15(21)22)20-17(23)12-7-8-14(24-2)16(18)19-12/h3-8,13H,9H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid?
3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 348.79 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 72661502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).