(3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C23H22FN3O4 — CID 102594258

IUPAC(3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(C)ncc1F
InChIInChI=1S/C23H22FN3O4/c1-13-6-4-5-7-15(13)19(11-21(28)29)27-23(30)18-8-9-20(31-3)22(26-18)16-10-14(2)25-12-17(16)24/h4-10,12,19H,11H2,1-3H3,(H,27,30)(H,28,29)/t19-/m0/s1
InChIKeyMTSWQBRGBADNCL-IBGZPJMESA-N
MW423.44 g/mol
LogP3.85
Rot. Bonds7

About (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 102594258) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID102594258
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Name(3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(C)ncc1F
InChIInChI=1S/C23H22FN3O4/c1-13-6-4-5-7-15(13)19(11-21(28)29)27-23(30)18-8-9-20(31-3)22(26-18)16-10-14(2)25-12-17(16)24/h4-10,12,19H,11H2,1-3H3,(H,27,30)(H,28,29)/t19-/m0/s1
InChIKeyMTSWQBRGBADNCL-IBGZPJMESA-N
XLogP3.85
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid with MolForge

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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
3-[[6-(2-ethoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 90095528
3-[(6-chloro-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoic acid
CID 72661502
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-methylphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 90093433
3-(2-chlorophenyl)-3-[[6-(4-cyano-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]propanoic acid
CID 122472396
ethyl 3-[(6-bromo-5-methoxypyridine-2-carbonyl)amino]-3-(2-methylphenyl)propanoate
CID 88924989
3-[[2-(3-fluoro-4-pyridinyl)-1,3-thiazole-4-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 71239889
3-(2-methylphenyl)-3-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 90094238
3-[[6-methoxy-5-(3-methylphenyl)pyridine-3-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
CID 122472322

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 102594258) is (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1cc(C)ncc1F.
What is the InChIKey of (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is MTSWQBRGBADNCL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-13-6-4-5-7-15(13)19(11-21(28)29)27-23(30)18-8-9-20(31-3)22(26-18)16-10-14(2)25-12-17(16)24/h4-10,12,19H,11H2,1-3H3,(H,27,30)(H,28,29)/t19-/m0/s1.
What are the key properties of (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 423.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(5-fluoro-2-methyl-4-pyridinyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 102594258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).