(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

C13H17NO4S — CID 124747172

IUPAC(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-3-19(17,18)11-10(13(11,14)12(15)16)9-6-4-8(2)5-7-9/h4-7,10-11H,3,14H2,1-2H3,(H,15,16)/t10-,11+,13+/m0/s1
InChIKeyQSYZRGCBUDMZIR-DMDPSCGWSA-N
MW283.35 g/mol
LogP0.68
Rot. Bonds4

About (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid

(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (PubChem CID 124747172) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
PubChem CID124747172
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-3-19(17,18)11-10(13(11,14)12(15)16)9-6-4-8(2)5-7-9/h4-7,10-11H,3,14H2,1-2H3,(H,15,16)/t10-,11+,13+/m0/s1
InChIKeyQSYZRGCBUDMZIR-DMDPSCGWSA-N
XLogP0.68
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 102570565
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 124744619
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
(1S,2R,3S)-2-ethylsulfonyl-1-(methoxymethyl)-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124858342
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carbonitrile
CID 124858260
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569080
ethyl (1R,2S,3R)-1-amino-2-(4-bromophenyl)-3-(4-methylphenyl)sulfonylcyclopropane-1-carboxylate
CID 124857715
(1R,2S,3R)-1-(hydroxymethyl)-2-(4-methylphenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124747749
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
ethyl 1-amino-2-(4-bromophenyl)-3-methylsulfonylcyclopropane-1-carboxylate
CID 102569589

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid (CID 124747172) is (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C(=O)O.
What is the InChIKey of (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
The InChIKey is QSYZRGCBUDMZIR-DMDPSCGWSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-19(17,18)11-10(13(11,14)12(15)16)9-6-4-8(2)5-7-9/h4-7,10-11H,3,14H2,1-2H3,(H,15,16)/t10-,11+,13+/m0/s1.
What are the key properties of (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid?
(1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 124747172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).