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

C26H28N2O4S — CID 10576114

IUPAC(2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C26H28N2O4S/c1-3-19-7-4-5-9-21(19)23-15-18(17-32-20-8-6-13-27-16-20)10-11-22(23)25(29)28-24(26(30)31)12-14-33-2/h4-11,13,15-16,24H,3,12,14,17H2,1-2H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyQNAFAZZAFRTFMZ-DEOSSOPVSA-N
MW464.59 g/mol
LogP4.83
Rot. Bonds11

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

(2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10576114) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10576114
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name(2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIInChI=1S/C26H28N2O4S/c1-3-19-7-4-5-9-21(19)23-15-18(17-32-20-8-6-13-27-16-20)10-11-22(23)25(29)28-24(26(30)31)12-14-33-2/h4-11,13,15-16,24H,3,12,14,17H2,1-2H3,(H,28,29)(H,30,31)/t24-/m0/s1
InChIKeyQNAFAZZAFRTFMZ-DEOSSOPVSA-N
XLogP4.83
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10576114) is (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QNAFAZZAFRTFMZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-3-19-7-4-5-9-21(19)23-15-18(17-32-20-8-6-13-27-16-20)10-11-22(23)25(29)28-24(26(30)31)12-14-33-2/h4-11,13,15-16,24H,3,12,14,17H2,1-2H3,(H,28,29)(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 464.59 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-ethylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10576114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).