(3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

C23H22N2O4 — CID 90092974

IUPAC(3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)n2)cc1
InChIInChI=1S/C23H22N2O4/c1-15-6-3-4-7-18(15)21(14-22(26)27)25-23(28)20-9-5-8-19(24-20)16-10-12-17(29-2)13-11-16/h3-13,21H,14H2,1-2H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyWMEHTHKFDRYNAP-NRFANRHFSA-N
MW390.44 g/mol
LogP4.01
Rot. Bonds7

About (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid

(3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (PubChem CID 90092974) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
PubChem CID90092974
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
SMILESCOc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)n2)cc1
InChIInChI=1S/C23H22N2O4/c1-15-6-3-4-7-18(15)21(14-22(26)27)25-23(28)20-9-5-8-19(24-20)16-10-12-17(29-2)13-11-16/h3-13,21H,14H2,1-2H3,(H,25,28)(H,26,27)/t21-/m0/s1
InChIKeyWMEHTHKFDRYNAP-NRFANRHFSA-N
XLogP4.01
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid (CID 90092974) is (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is COc1ccc(-c2cccc(C(=O)N[C@@H](CC(=O)O)c3ccccc3C)n2)cc1.
What is the InChIKey of (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
The InChIKey is WMEHTHKFDRYNAP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-15-6-3-4-7-18(15)21(14-22(26)27)25-23(28)20-9-5-8-19(24-20)16-10-12-17(29-2)13-11-16/h3-13,21H,14H2,1-2H3,(H,25,28)(H,26,27)/t21-/m0/s1.
What are the key properties of (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid?
(3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid has a molecular weight of 390.44 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(4-methoxyphenyl)pyridine-2-carbonyl]amino]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 90092974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).