2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid

C15H19NO3S — CID 43388183

IUPAC2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-2-13(15(18)19)16-14(17)9-20-12-7-6-10-4-3-5-11(10)8-12/h6-8,13H,2-5,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyCAPKUULSJAZCMR-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.25
Rot. Bonds6

About 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid

2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid (PubChem CID 43388183) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid
PubChem CID43388183
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSc1ccc2c(c1)CCC2)C(=O)O
InChIInChI=1S/C15H19NO3S/c1-2-13(15(18)19)16-14(17)9-20-12-7-6-10-4-3-5-11(10)8-12/h6-8,13H,2-5,9H2,1H3,(H,16,17)(H,18,19)
InChIKeyCAPKUULSJAZCMR-UHFFFAOYSA-N
XLogP2.25
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-hydroxypropanoic acid
CID 43357695
N-butan-2-yl-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 60652410
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(1-hydroxypentan-3-yl)acetamide
CID 109478875
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-phenylacetamide
CID 26644664
N-[1-(2,5-difluorophenyl)ethyl]-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 46591264
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103933570
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62517898
1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid
CID 81164289
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N,N-dimethylacetamide
CID 60652446
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]acetamide
CID 86881488
2-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid
CID 82312862

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid (CID 43388183) is 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid is CCC(NC(=O)CSc1ccc2c(c1)CCC2)C(=O)O.
What is the InChIKey of 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid?
The InChIKey is CAPKUULSJAZCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-2-13(15(18)19)16-14(17)9-20-12-7-6-10-4-3-5-11(10)8-12/h6-8,13H,2-5,9H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid?
2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid has a molecular weight of 293.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43388183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).