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

C25H26N2O4S — CID 10527556

IUPAC(2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C25H26N2O4S/c1-17-5-8-19(9-6-17)22-14-18(16-31-20-4-3-12-26-15-20)7-10-21(22)24(28)27-23(25(29)30)11-13-32-2/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyAWCROMSVMVSQMC-QHCPKHFHSA-N
MW450.56 g/mol
LogP4.57
Rot. Bonds10

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

(2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10527556) has the molecular formula C25H26N2O4S and a molecular weight of 450.56 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10527556
Molecular FormulaC25H26N2O4S
Molecular Weight450.56 g/mol
Exact Mass450.16
IUPAC Name(2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C25H26N2O4S/c1-17-5-8-19(9-6-17)22-14-18(16-31-20-4-3-12-26-15-20)7-10-21(22)24(28)27-23(25(29)30)11-13-32-2/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyAWCROMSVMVSQMC-QHCPKHFHSA-N
XLogP4.57
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10527556) is (2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccc(C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is AWCROMSVMVSQMC-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O4S/c1-17-5-8-19(9-6-17)22-14-18(16-31-20-4-3-12-26-15-20)7-10-21(22)24(28)27-23(25(29)30)11-13-32-2/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-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 450.56 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10527556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).