(2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C32H32N2O4S — CID 10626280

IUPAC(2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(-c2ccc(C)cc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H32N2O4S/c1-21-10-12-23(13-11-21)27-18-29(31(35)34-30(32(36)37)14-16-39-3)28(26-9-5-4-7-22(26)2)17-24(27)20-38-25-8-6-15-33-19-25/h4-13,15,17-19,30H,14,16,20H2,1-3H3,(H,34,35)(H,36,37)/t30-/m0/s1
InChIKeyIPGVKZZFCUFECK-PMERELPUSA-N
MW540.69 g/mol
LogP6.55
Rot. Bonds11

About (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10626280) has the molecular formula C32H32N2O4S and a molecular weight of 540.69 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10626280
Molecular FormulaC32H32N2O4S
Molecular Weight540.69 g/mol
Exact Mass540.21
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(-c2ccc(C)cc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C32H32N2O4S/c1-21-10-12-23(13-11-21)27-18-29(31(35)34-30(32(36)37)14-16-39-3)28(26-9-5-4-7-22(26)2)17-24(27)20-38-25-8-6-15-33-19-25/h4-13,15,17-19,30H,14,16,20H2,1-3H3,(H,34,35)(H,36,37)/t30-/m0/s1
InChIKeyIPGVKZZFCUFECK-PMERELPUSA-N
XLogP6.55
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.69
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(3-(ethylcarbamoyl) benzyl)-6H-isochromeno [3,4-c] pyridine-8-carboxamide
CID 129159093
3-{2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-[(pyridin-3-yloxy)methyl]phenyl}propanoicacid
CID 9982348
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
[4-(3-Pyridyloxymethyl)-2-(2-methylphenyl)benzoyl]methionine
CID 10389076
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
(S)-2-{[2''-Ethyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10576114
(S)-2-{[4-Benzyl-2''-methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10602545
(S)-2-{[2''-Methyl-4-phenethyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10745325
(S)-2-{[2''-Chloro-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10790576
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
(2S)-2-[[4-[(E)-2-[4-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622881
(2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622887

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10626280) is (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(-c2ccc(C)cc2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is IPGVKZZFCUFECK-PMERELPUSA-N. The full InChI is InChI=1S/C32H32N2O4S/c1-21-10-12-23(13-11-21)27-18-29(31(35)34-30(32(36)37)14-16-39-3)28(26-9-5-4-7-22(26)2)17-24(27)20-38-25-8-6-15-33-19-25/h4-13,15,17-19,30H,14,16,20H2,1-3H3,(H,34,35)(H,36,37)/t30-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 540.69 g/mol, XLogP of 6.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-5-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10626280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).