1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

C19H27NO4S — CID 120699925

IUPAC1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)SCc2ccccc2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H27NO4S/c1-5-24-15-11-19(17(22)23,18(15,3)4)20-16(21)13(2)25-12-14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyWZXYNTRFSTWABT-UHFFFAOYSA-N
MW365.50 g/mol
LogP3.08
Rot. Bonds8

About 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid

1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (PubChem CID 120699925) has the molecular formula C19H27NO4S and a molecular weight of 365.50 g/mol. Its IUPAC name is 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
PubChem CID120699925
Molecular FormulaC19H27NO4S
Molecular Weight365.50 g/mol
Exact Mass365.17
IUPAC Name1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
SMILESCCOC1CC(NC(=O)C(C)SCc2ccccc2)(C(=O)O)C1(C)C
InChIInChI=1S/C19H27NO4S/c1-5-24-15-11-19(17(22)23,18(15,3)4)20-16(21)13(2)25-12-14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyWZXYNTRFSTWABT-UHFFFAOYSA-N
XLogP3.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-2,2-dimethyl-1-(2-phenylmethoxypropanoylamino)cyclobutane-1-carboxylic acid
CID 120700593
3-ethoxy-2,2-dimethyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]cyclobutane-1-carboxylic acid
CID 120699633
cis-(1S,3R)-3-ethoxy-1-(furan-2-carbonylamino)-2,2-dimethylcyclobutane-1-carboxylic acid
CID 129402546
3-ethoxy-2,2-dimethyl-1-[2-(3-propan-2-ylphenoxy)propanoylamino]cyclobutane-1-carboxylic acid
CID 120700281
3-ethoxy-2,2-dimethyl-1-(3-phenylpentanoylamino)cyclobutane-1-carboxylic acid
CID 120700233
3-ethoxy-2,2-dimethyl-1-[[4-(propan-2-yloxymethyl)benzoyl]amino]cyclobutane-1-carboxylic acid
CID 120699423
3-ethoxy-2,2-dimethyl-1-[2-(5-phenyltetrazol-2-yl)propanoylamino]cyclobutane-1-carboxylic acid
CID 120700397
3-ethoxy-1-[[2-(4-hydroxyphenyl)acetyl]amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699950
3-ethoxy-1-[3-(4-ethylphenyl)butanoylamino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699687
1-[(3-bromobenzoyl)amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699444
3-ethoxy-2,2-dimethyl-1-[(2-naphthalen-2-ylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700100
3-ethoxy-2,2-dimethyl-1-[(2-methylsulfanylacetyl)amino]cyclobutane-1-carboxylic acid
CID 120700341

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid (CID 120699925) is 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is CCOC1CC(NC(=O)C(C)SCc2ccccc2)(C(=O)O)C1(C)C.
What is the InChIKey of 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
The InChIKey is WZXYNTRFSTWABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4S/c1-5-24-15-11-19(17(22)23,18(15,3)4)20-16(21)13(2)25-12-14-9-7-6-8-10-14/h6-10,13,15H,5,11-12H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid?
1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid has a molecular weight of 365.50 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylpropanoylamino)-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 120699925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).