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

C25H26N2O5S — CID 10790381

IUPAC(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C25H26N2O5S/c1-31-19-8-6-18(7-9-19)22-14-17(16-32-20-4-3-12-26-15-20)5-10-21(22)24(28)27-23(25(29)30)11-13-33-2/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyKNNAGOQTQYHCEW-QHCPKHFHSA-N
MW466.56 g/mol
LogP4.27
Rot. Bonds11

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

(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10790381) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10790381
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1ccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)cc1
InChIInChI=1S/C25H26N2O5S/c1-31-19-8-6-18(7-9-19)22-14-17(16-32-20-4-3-12-26-15-20)5-10-21(22)24(28)27-23(25(29)30)11-13-33-2/h3-10,12,14-15,23H,11,13,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyKNNAGOQTQYHCEW-QHCPKHFHSA-N
XLogP4.27
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)benzoyl]amino]butanoic acid
CID 20623814
methanesulfonamide;(2S)-2-[[2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 70151510
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
CID 59926965
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-yloxymethyl)phenyl]carbamoylamino]butanoic acid
CID 20623816
N-[1-[(4-methylpiperazin-1-yl)sulfonylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-phenyl-4-(pyridin-3-yloxymethyl)benzamide
CID 20624298
methyl 4-methylsulfanyl-2-[[2-phenyl-4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 23436154
lithium 2-[[4-[(4-methoxyphenyl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 22014216
4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-3-ylsulfanylcarbothioylamino)methyl]benzoyl]amino]butanoic acid
CID 20623821
(2S)-4-methylsulfanyl-2-[[2-phenyl-4-[(pyridin-2-ylamino)methyl]benzoyl]amino]butanoic acid
CID 59927212
2-[(2-hydroxy-4-methoxybenzoyl)amino]-4-methylsulfanylbutanoic acid
CID 24697031
methyl 4-methylsulfanyl-2-[[2-phenyl-4-[(E)-2-pyridin-3-ylethenyl]benzoyl]amino]butanoate
CID 23436089
4-methylsulfanyl-2-[[2-phenyl-4-(pyridin-3-ylsulfanylsulfinylamino)benzoyl]amino]butanoic acid
CID 20623823

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10790381) is (2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COc1ccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is KNNAGOQTQYHCEW-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-31-19-8-6-18(7-9-19)22-14-17(16-32-20-4-3-12-26-15-20)5-10-21(22)24(28)27-23(25(29)30)11-13-33-2/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-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 466.56 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10790381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).