2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid

C21H23NO4S — CID 166356836

IUPAC2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid
SMILESCC(NC(=O)CC1CCc2sccc2C1=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO4S/c1-13(17(21(25)26)11-14-5-3-2-4-6-14)22-19(23)12-15-7-8-18-16(20(15)24)9-10-27-18/h2-6,9-10,13,15,17H,7-8,11-12H2,1H3,(H,22,23)(H,25,26)
InChIKeyQAGXLITVSAECNY-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.33
Rot. Bonds7

About 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid

2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid (PubChem CID 166356836) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid
PubChem CID166356836
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid
SMILESCC(NC(=O)CC1CCc2sccc2C1=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO4S/c1-13(17(21(25)26)11-14-5-3-2-4-6-14)22-19(23)12-15-7-8-18-16(20(15)24)9-10-27-18/h2-6,9-10,13,15,17H,7-8,11-12H2,1H3,(H,22,23)(H,25,26)
InChIKeyQAGXLITVSAECNY-UHFFFAOYSA-N
XLogP3.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid with MolForge

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Related Compounds

N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetamide
CID 154844282
3-oxo-2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)butanoic acid
CID 90737522
3-[[(2S)-2-amino-3-carboxypropanoyl]amino]-2-benzylbutanoic acid
CID 67746832
2-(2,3-dihydro-1H-inden-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 86955228
2-benzyl-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]butanoic acid
CID 139013521
(2S)-3-phenyl-2-[[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]propanoic acid
CID 119366685
ethane;methanamine;2-(4-methylcyclohexyl)-N-(1-phenylpropan-2-yl)acetamide
CID 169246868
2-benzyl-3-[[4-(1,3-dioxolan-2-yl)pyridine-3-carbonyl]amino]butanoic acid
CID 166295844
2-benzyl-3-[(2-chloro-3-methylbenzoyl)amino]butanoic acid
CID 139013520
1-[4-[[(2R)-1-phenylpropan-2-yl]amino]piperidin-1-yl]ethanone
CID 94923523
2-[(2-cyclopentylacetyl)amino]-3-phenylpropanoic acid
CID 16772049
5-oxo-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 3051644

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid?
The IUPAC name of 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid (CID 166356836) is 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid is CC(NC(=O)CC1CCc2sccc2C1=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid?
The InChIKey is QAGXLITVSAECNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-13(17(21(25)26)11-14-5-3-2-4-6-14)22-19(23)12-15-7-8-18-16(20(15)24)9-10-27-18/h2-6,9-10,13,15,17H,7-8,11-12H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid?
2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid has a molecular weight of 385.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[[2-(4-oxo-6,7-dihydro-5H-1-benzothiophen-5-yl)acetyl]amino]butanoic acid is sourced from PubChem (CID 166356836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).