4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid

C22H24N2O4S — CID 75117736

IUPAC4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O
InChIInChI=1S/C22H24N2O4S/c1-29-12-10-19(22(26)27)23-21(25)14-24-11-9-17-13-18(7-8-20(17)24)28-15-16-5-3-2-4-6-16/h2-9,11,13,19H,10,12,14-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyRKWMNKXXJVYMAI-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.54
Rot. Bonds10

About 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid

4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid (PubChem CID 75117736) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid
PubChem CID75117736
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid
SMILESCSCCC(NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O
InChIInChI=1S/C22H24N2O4S/c1-29-12-10-19(22(26)27)23-21(25)14-24-11-9-17-13-18(7-8-20(17)24)28-15-16-5-3-2-4-6-16/h2-9,11,13,19H,10,12,14-15H2,1H3,(H,23,25)(H,26,27)
InChIKeyRKWMNKXXJVYMAI-UHFFFAOYSA-N
XLogP3.54
TPSA80.56 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 ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid (CID 75117736) is 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid is CSCCC(NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid?
The InChIKey is RKWMNKXXJVYMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-29-12-10-19(22(26)27)23-21(25)14-24-11-9-17-13-18(7-8-20(17)24)28-15-16-5-3-2-4-6-16/h2-9,11,13,19H,10,12,14-15H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid?
4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid has a molecular weight of 412.51 g/mol, XLogP of 3.54, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-[[2-(5-phenylmethoxyindol-1-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 75117736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).