sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate

C26H25N2NaO3S — CID 23700523

IUPACsodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1C)C(=O)[O-].[Na+]
InChIInChI=1S/C26H26N2O3S.Na/c1-18-6-3-4-8-21(18)23-16-19(9-10-20-7-5-14-27-17-20)11-12-22(23)25(29)28-24(26(30)31)13-15-32-2;/h3-12,14,16-17,24H,13,15H2,1-2H3,(H,28,29)(H,30,31);/q;+1/p-1/b10-9+;
InChIKeyMAERGDQGZQZWIK-RRABGKBLSA-M
MW468.55 g/mol
LogP0.83
Rot. Bonds9

About sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate

sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 23700523) has the molecular formula C26H25N2NaO3S and a molecular weight of 468.55 g/mol. Its IUPAC name is sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namesodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID23700523
Molecular FormulaC26H25N2NaO3S
Molecular Weight468.55 g/mol
Exact Mass468.15
IUPAC Namesodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1C)C(=O)[O-].[Na+]
InChIInChI=1S/C26H26N2O3S.Na/c1-18-6-3-4-8-21(18)23-16-19(9-10-20-7-5-14-27-17-20)11-12-22(23)25(29)28-24(26(30)31)13-15-32-2;/h3-12,14,16-17,24H,13,15H2,1-2H3,(H,28,29)(H,30,31);/q;+1/p-1/b10-9+;
InChIKeyMAERGDQGZQZWIK-RRABGKBLSA-M
XLogP0.83
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-(5-phenoxypyrazin-2-yl)ethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649007
CID 70226086
CID 70226086
lithium 2-[[4-[(E)-2-[6-(2-chlorophenoxy)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20623262
lithium (2S)-2-[[4-[(E)-2-[4-[1-adamantyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 59926699
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926518
lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224937
sodium 2-[[4-[(E)-2-[4-(dimethylamino)-3-pyridinyl]ethenyl]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate
CID 23700509
lithium (2S)-2-[[4-(3-cyclohexylprop-1-enyl)-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 70227621
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648697

Frequently Asked Questions

What is the IUPAC name of sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate (CID 23700523) is sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate is CSCCC(NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is MAERGDQGZQZWIK-RRABGKBLSA-M. The full InChI is InChI=1S/C26H26N2O3S.Na/c1-18-6-3-4-8-21(18)23-16-19(9-10-20-7-5-14-27-17-20)11-12-22(23)25(29)28-24(26(30)31)13-15-32-2;/h3-12,14,16-17,24H,13,15H2,1-2H3,(H,28,29)(H,30,31);/q;+1/p-1/b10-9+;.
What are the key properties of sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate?
sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 468.55 g/mol, XLogP of 0.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 23700523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).