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

C29H28N2O4S2 — CID 10697554

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(-c2cccs2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C29H28N2O4S2/c1-19-7-3-4-9-22(19)24-15-20(18-35-21-8-5-12-30-17-21)23(27-10-6-13-37-27)16-25(24)28(32)31-26(29(33)34)11-14-36-2/h3-10,12-13,15-17,26H,11,14,18H2,1-2H3,(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyCYSXUBHZRZNPQO-SANMLTNESA-N
MW532.69 g/mol
LogP6.30
Rot. Bonds11

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

(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10697554) has the molecular formula C29H28N2O4S2 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10697554
Molecular FormulaC29H28N2O4S2
Molecular Weight532.69 g/mol
Exact Mass532.15
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1cc(-c2cccs2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C29H28N2O4S2/c1-19-7-3-4-9-22(19)24-15-20(18-35-21-8-5-12-30-17-21)23(27-10-6-13-37-27)16-25(24)28(32)31-26(29(33)34)11-14-36-2/h3-10,12-13,15-17,26H,11,14,18H2,1-2H3,(H,31,32)(H,33,34)/t26-/m0/s1
InChIKeyCYSXUBHZRZNPQO-SANMLTNESA-N
XLogP6.30
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.69
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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
(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
lithium (2S)-2-[[2-(2-methylphenyl)-4-[(5-pyridin-4-ylfuran-2-yl)methoxymethyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 44266980
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10697554) is (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1cc(-c2cccs2)c(COc2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CYSXUBHZRZNPQO-SANMLTNESA-N. The full InChI is InChI=1S/C29H28N2O4S2/c1-19-7-3-4-9-22(19)24-15-20(18-35-21-8-5-12-30-17-21)23(27-10-6-13-37-27)16-25(24)28(32)31-26(29(33)34)11-14-36-2/h3-10,12-13,15-17,26H,11,14,18H2,1-2H3,(H,31,32)(H,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 532.69 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)-5-thiophen-2-ylbenzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10697554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).