(2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C27H30N2O4S — CID 10696017

IUPAC(2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1
InChIInChI=1S/C27H30N2O4S/c1-4-19-14-24(26(30)29-25(27(31)32)11-13-34-3)23(22-10-6-5-8-18(22)2)15-20(19)17-33-21-9-7-12-28-16-21/h5-10,12,14-16,25H,4,11,13,17H2,1-3H3,(H,29,30)(H,31,32)/t25-/m0/s1
InChIKeyQISPGIOISYGLLE-VWLOTQADSA-N
MW478.61 g/mol
LogP5.13
Rot. Bonds11

About (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 10696017) has the molecular formula C27H30N2O4S and a molecular weight of 478.61 g/mol. Its IUPAC name is (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID10696017
Molecular FormulaC27H30N2O4S
Molecular Weight478.61 g/mol
Exact Mass478.19
IUPAC Name(2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1
InChIInChI=1S/C27H30N2O4S/c1-4-19-14-24(26(30)29-25(27(31)32)11-13-34-3)23(22-10-6-5-8-18(22)2)15-20(19)17-33-21-9-7-12-28-16-21/h5-10,12,14-16,25H,4,11,13,17H2,1-3H3,(H,29,30)(H,31,32)/t25-/m0/s1
InChIKeyQISPGIOISYGLLE-VWLOTQADSA-N
XLogP5.13
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 10696017) is (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCc1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c2ccccc2C)cc1COc1cccnc1.
What is the InChIKey of (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QISPGIOISYGLLE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30N2O4S/c1-4-19-14-24(26(30)29-25(27(31)32)11-13-34-3)23(22-10-6-5-8-18(22)2)15-20(19)17-33-21-9-7-12-28-16-21/h5-10,12,14-16,25H,4,11,13,17H2,1-3H3,(H,29,30)(H,31,32)/t25-/m0/s1.
What are the key properties of (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 478.61 g/mol, XLogP of 5.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-ethyl-2-(2-methylphenyl)-4-(pyridin-3-yloxymethyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 10696017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).