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

C16H19NO3S — CID 81164289

IUPAC1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(CSc1ccc2c(c1)CCC2)NC1(C(=O)O)CCC1
InChIInChI=1S/C16H19NO3S/c18-14(17-16(15(19)20)7-2-8-16)10-21-13-6-5-11-3-1-4-12(11)9-13/h5-6,9H,1-4,7-8,10H2,(H,17,18)(H,19,20)
InChIKeyRKXDDBCHKOXPKI-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.39
Rot. Bonds5

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

1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81164289) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81164289
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(CSc1ccc2c(c1)CCC2)NC1(C(=O)O)CCC1
InChIInChI=1S/C16H19NO3S/c18-14(17-16(15(19)20)7-2-8-16)10-21-13-6-5-11-3-1-4-12(11)9-13/h5-6,9H,1-4,7-8,10H2,(H,17,18)(H,19,20)
InChIKeyRKXDDBCHKOXPKI-UHFFFAOYSA-N
XLogP2.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-[1-(hydroxymethyl)cyclopentyl]acetamide
CID 62517898
1-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81157954
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-phenylacetamide
CID 26644664
2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]-3-hydroxypropanoic acid
CID 43357695
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7128917
2-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]butanoic acid
CID 43388183
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 29371198
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103933570
1-[[4-(2,3-dihydro-1H-inden-5-yl)-4-oxobutanoyl]amino]cyclopropane-1-carboxylic acid
CID 120688386
N-butan-2-yl-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetamide
CID 60652410
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-(3-iodophenyl)acetamide
CID 18274914
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-N-[(1R,2R)-2-hydroxycyclohexyl]acetamide
CID 104927939

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid (CID 81164289) is 1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid is O=C(CSc1ccc2c(c1)CCC2)NC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is RKXDDBCHKOXPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-14(17-16(15(19)20)7-2-8-16)10-21-13-6-5-11-3-1-4-12(11)9-13/h5-6,9H,1-4,7-8,10H2,(H,17,18)(H,19,20).
What are the key properties of 1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81164289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).