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

C26H27N3O5 — CID 122472245

IUPAC3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccccc2C)nc1-c1ccccc1C(=O)N(C)C
InChIInChI=1S/C26H27N3O5/c1-16-9-5-6-10-17(16)21(15-23(30)31)28-25(32)20-13-14-22(34-4)24(27-20)18-11-7-8-12-19(18)26(33)29(2)3/h5-14,21H,15H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyLBGIKYSFEDIVCZ-UHFFFAOYSA-N
MW461.52 g/mol
LogP3.71
Rot. Bonds8

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

3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 122472245) has the molecular formula C26H27N3O5 and a molecular weight of 461.52 g/mol. Its IUPAC name is 3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID122472245
Molecular FormulaC26H27N3O5
Molecular Weight461.52 g/mol
Exact Mass461.20
IUPAC Name3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)NC(CC(=O)O)c2ccccc2C)nc1-c1ccccc1C(=O)N(C)C
InChIInChI=1S/C26H27N3O5/c1-16-9-5-6-10-17(16)21(15-23(30)31)28-25(32)20-13-14-22(34-4)24(27-20)18-11-7-8-12-19(18)26(33)29(2)3/h5-14,21H,15H2,1-4H3,(H,28,32)(H,30,31)
InChIKeyLBGIKYSFEDIVCZ-UHFFFAOYSA-N
XLogP3.71
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 72661502
(3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 102594258
(3S)-3-[[6-(2-chloro-5-methyl-3-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 102594257
3-[[6-(2-ethoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 90095528
ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate
CID 88924989
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
3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
CID 122472396
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
3-[[6-(4-tert-butylphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 122472272
3-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 120532079

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 122472245) is 3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is COc1ccc(C(=O)NC(CC(=O)O)c2ccccc2C)nc1-c1ccccc1C(=O)N(C)C.
What is the InChIKey of 3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is LBGIKYSFEDIVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5/c1-16-9-5-6-10-17(16)21(15-23(30)31)28-25(32)20-13-14-22(34-4)24(27-20)18-11-7-8-12-19(18)26(33)29(2)3/h5-14,21H,15H2,1-4H3,(H,28,32)(H,30,31).
What are the key properties of 3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 461.52 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[2-(dimethylcarbamoyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 122472245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).