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

C25H26N2O5S — CID 10695521

IUPAC(2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)c1
InChIInChI=1S/C25H26N2O5S/c1-31-19-6-3-5-18(14-19)22-13-17(16-32-20-7-4-11-26-15-20)8-9-21(22)24(28)27-23(25(29)30)10-12-33-2/h3-9,11,13-15,23H,10,12,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyZKMGCRAOUHROOG-QHCPKHFHSA-N
MW466.56 g/mol
LogP4.27
Rot. Bonds11

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

(2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10695521) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10695521
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCOc1cccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)c1
InChIInChI=1S/C25H26N2O5S/c1-31-19-6-3-5-18(14-19)22-13-17(16-32-20-7-4-11-26-15-20)8-9-21(22)24(28)27-23(25(29)30)10-12-33-2/h3-9,11,13-15,23H,10,12,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyZKMGCRAOUHROOG-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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10695521) is (2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is COc1cccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZKMGCRAOUHROOG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-31-19-6-3-5-18(14-19)22-13-17(16-32-20-7-4-11-26-15-20)8-9-21(22)24(28)27-23(25(29)30)10-12-33-2/h3-9,11,13-15,23H,10,12,16H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(3-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-(3-methoxyphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10695521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).