4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid

C22H24N2O4S — CID 10693020

IUPAC4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid
SMILESCSc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-29-22-18(13-20(23)25)17-12-16(28-11-5-8-21(26)27)9-10-19(17)24(22)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeyAHPLLMPVKXVOSQ-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.68
Rot. Bonds10

About 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid

4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid (PubChem CID 10693020) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid
PubChem CID10693020
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid
SMILESCSc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H24N2O4S/c1-29-22-18(13-20(23)25)17-12-16(28-11-5-8-21(26)27)9-10-19(17)24(22)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27)
InChIKeyAHPLLMPVKXVOSQ-UHFFFAOYSA-N
XLogP3.68
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid?
The IUPAC name of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid (CID 10693020) is 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid?
The canonical SMILES for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid is CSc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1.
What is the InChIKey of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid?
The InChIKey is AHPLLMPVKXVOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-29-22-18(13-20(23)25)17-12-16(28-11-5-8-21(26)27)9-10-19(17)24(22)14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12H,5,8,11,13-14H2,1H3,(H2,23,25)(H,26,27).
What are the key properties of 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid?
4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid has a molecular weight of 412.51 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-2-oxoethyl)-1-benzyl-2-methylsulfanylindol-5-yl]oxybutanoic acid is sourced from PubChem (CID 10693020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).