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

C24H23ClN2O4S — CID 10790576

IUPAC(2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C24H23ClN2O4S/c1-32-12-10-22(24(29)30)27-23(28)19-9-8-16(15-31-17-5-4-11-26-14-17)13-20(19)18-6-2-3-7-21(18)25/h2-9,11,13-14,22H,10,12,15H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyQRPJKDFOVPEXGU-QFIPXVFZSA-N
MW470.98 g/mol
LogP4.92
Rot. Bonds10

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

(2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10790576) has the molecular formula C24H23ClN2O4S and a molecular weight of 470.98 g/mol. Its IUPAC name is (2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10790576
Molecular FormulaC24H23ClN2O4S
Molecular Weight470.98 g/mol
Exact Mass470.11
IUPAC Name(2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C24H23ClN2O4S/c1-32-12-10-22(24(29)30)27-23(28)19-9-8-16(15-31-17-5-4-11-26-14-17)13-20(19)18-6-2-3-7-21(18)25/h2-9,11,13-14,22H,10,12,15H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1
InChIKeyQRPJKDFOVPEXGU-QFIPXVFZSA-N
XLogP4.92
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.98
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
[4-(3-Pyridyloxymethyl)-2-(2-trifluoromethylphenyl)benzoyl]methionine
CID 10839225
(2S)-2-[[4-[(E)-2-[4-[(3,5-difluorophenyl)methoxy]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375409
(S)-2-{[4''-Methyl-5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10527556
(S)-4-Methoxy-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10550051
(S)-4-Carbamoyl-2-{[5-(pyridin-3-yloxymethyl)-biphenyl-2-carbonyl]-amino}-butyric acid
CID 10574795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10790576) is (2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1Cl)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QRPJKDFOVPEXGU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H23ClN2O4S/c1-32-12-10-22(24(29)30)27-23(28)19-9-8-16(15-31-17-5-4-11-26-14-17)13-20(19)18-6-2-3-7-21(18)25/h2-9,11,13-14,22H,10,12,15H2,1H3,(H,27,28)(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 470.98 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-chlorophenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10790576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).