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

C26H26N2O3S — CID 10478749

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C26H26N2O3S/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)/b10-9+/t24-/m0/s1
InChIKeyPVPHNBNJQXLVQM-GTCGAKFVSA-N
MW446.57 g/mol
LogP5.16
Rot. Bonds9

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

(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10478749) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10478749
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C26H26N2O3S/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)/b10-9+/t24-/m0/s1
InChIKeyPVPHNBNJQXLVQM-GTCGAKFVSA-N
XLogP5.16
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

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
4-(3-Pyridylthiomethyl)-2-(2-methylphenyl)benzoyl methionine
CID 10576186
(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-[hydroxy(phenyl)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20622881
(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-[4-[cyclohexyl(hydroxy)methyl]-3-pyridinyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375067
(2S)-2-[[4-[(E)-2-isoquinolin-4-ylethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 44375191
N-[(1S)-1-benzyl-2-hydroxyethyl]-4-pyridin-4-ylbenzamide
CID 68513305

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10478749) is (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(/C=C/c2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PVPHNBNJQXLVQM-GTCGAKFVSA-N. The full InChI is InChI=1S/C26H26N2O3S/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)/b10-9+/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 446.57 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10478749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).