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

C25H26N2O3S2 — CID 10576186

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CSc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C25H26N2O3S2/c1-17-6-3-4-8-20(17)22-14-18(16-32-19-7-5-12-26-15-19)9-10-21(22)24(28)27-23(25(29)30)11-13-31-2/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyUBEMWTOJVKGDNS-QHCPKHFHSA-N
MW466.63 g/mol
LogP5.29
Rot. Bonds10

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

(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10576186) has the molecular formula C25H26N2O3S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10576186
Molecular FormulaC25H26N2O3S2
Molecular Weight466.63 g/mol
Exact Mass466.14
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(CSc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C25H26N2O3S2/c1-17-6-3-4-8-20(17)22-14-18(16-32-19-7-5-12-26-15-19)9-10-21(22)24(28)27-23(25(29)30)11-13-31-2/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyUBEMWTOJVKGDNS-QHCPKHFHSA-N
XLogP5.29
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

PF-00356231
CID 448942
[4-(N-Benzyl-N-3-pyridylaminomethyl)-2-(2-methylphenyl)benzoyl]methionine
CID 10459917
(S)-2-({5-[(Cyclohexylmethyl-pyridin-3-yl-amino)-methyl]-2''-methyl-biphenyl-2-carbonyl}-amino)-4-methylsulfanyl-butyric acid
CID 10530610
(S)-2-{[2''-Methyl-5-(pyridin-3-ylaminomethyl)-biphenyl-2-carbonyl]-amino}-4-methylsulfanyl-butyric acid
CID 10694815
(2S)-2-[[4-[[benzyl-(5-fluoro-3-pyridinyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10721552
(2S)-2-[[4-[(E)-2-(4-benzoyl-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622885
(2S)-2-[[4-[(E)-2-[4-(1-hydroxycyclohexyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622887
(2S)-2-[[4-[(E)-2-isoquinolin-4-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375191
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 10478749
(2S)-2-[[4-[(E)-2-[4-[hydroxy(diphenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375293
(2S)-2-[[4-[(E)-2-[4-(adamantane-1-carbonyl)-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375320
(2S)-2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375332

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10576186) is (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(CSc2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is UBEMWTOJVKGDNS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O3S2/c1-17-6-3-4-8-20(17)22-14-18(16-32-19-7-5-12-26-15-19)9-10-21(22)24(28)27-23(25(29)30)11-13-31-2/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 466.63 g/mol, XLogP of 5.29, 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-methylphenyl)-4-(pyridin-3-ylsulfanylmethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10576186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).