(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

C27H28N2O3S — CID 59926518

IUPAC(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(/C=C(\C)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C27H28N2O3S/c1-18-7-4-5-9-22(18)24-16-20(15-19(2)21-8-6-13-28-17-21)10-11-23(24)26(30)29-25(27(31)32)12-14-33-3/h4-11,13,15-17,25H,12,14H2,1-3H3,(H,29,30)(H,31,32)/b19-15+/t25-/m0/s1
InChIKeyRMFRXKWFAVGUPS-UGOOHZPOSA-N
MW460.60 g/mol
LogP5.55
Rot. Bonds9

About (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 59926518) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID59926518
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(/C=C(\C)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIInChI=1S/C27H28N2O3S/c1-18-7-4-5-9-22(18)24-16-20(15-19(2)21-8-6-13-28-17-21)10-11-23(24)26(30)29-25(27(31)32)12-14-33-3/h4-11,13,15-17,25H,12,14H2,1-3H3,(H,29,30)(H,31,32)/b19-15+/t25-/m0/s1
InChIKeyRMFRXKWFAVGUPS-UGOOHZPOSA-N
XLogP5.55
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

CID 70226086
CID 70226086
2-[[2-(2-methylphenyl)-4-(2-phenylethenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227998
lithium;2-[[4-[(E)-2-(4-chloro-3-pyridinyl)ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173224937
sodium 2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 23700523
lithium 2-[[2-(2-methylphenyl)-4-[(E)-2-naphthalen-1-ylethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001455
2-[[2-(2-methylphenyl)-4-[(E)-4-phenylbut-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001408
2-[[2-(2-methylphenyl)-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-pyridinyl]ethenyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70142784
2-[[4-[(E)-2-[4-(4-chlorophenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648697
(2S)-2-[[2-(2-methylphenyl)-4-(5-phenylpent-1-enyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70227692
2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22001394
(2S)-2-[[4-[(E)-2-[4-(3-methylphenoxy)phenyl]ethenyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953495
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 59926518) is (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(/C=C(\C)c2cccnc2)cc1-c1ccccc1C)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is RMFRXKWFAVGUPS-UGOOHZPOSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-18-7-4-5-9-22(18)24-16-20(15-19(2)21-8-6-13-28-17-21)10-11-23(24)26(30)29-25(27(31)32)12-14-33-3/h4-11,13,15-17,25H,12,14H2,1-3H3,(H,29,30)(H,31,32)/b19-15+/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-methylphenyl)-4-[(E)-2-pyridin-3-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 460.60 g/mol, XLogP of 5.55, 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-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 59926518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).