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

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Related Compounds

2-(5-phenylmethoxyindol-1-yl)-N-propan-2-ylacetamide
CID 39314820
2-[(2-indol-1-ylacetyl)amino]-4-methylsulfanylbutanoic acid
CID 56920071
methyl 2-(5-phenylmethoxyindol-1-yl)acetate
CID 20770836
2-(5-phenylmethoxyindol-1-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 45493262
methyl (2R)-3-methyl-2-[[2-(6-phenylmethoxyindol-1-yl)acetyl]amino]butanoate
CID 124845049
3-(5-phenylmethoxyindol-1-yl)propanoic acid
CID 22570271
2-(5-methoxyindol-1-yl)-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 91638880
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
(2R)-2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906532
5-(carbamoylamino)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]pentanoic acid
CID 71949551
(2S)-2-[[2-(5-methoxyindol-1-yl)acetyl]amino]propanoic acid
CID 39377928
(2S)-2-[(1-benzylindole-6-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 91640647

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).