(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid

C12H15NO4S — CID 124744619

IUPAC(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-2-18(16,17)10-9(12(10,13)11(14)15)8-6-4-3-5-7-8/h3-7,9-10H,2,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
InChIKeyAGHDKOQXGORWCF-CKYFFXLPSA-N
MW269.32 g/mol
LogP0.37
Rot. Bonds4

About (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid

(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid (PubChem CID 124744619) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
PubChem CID124744619
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
SMILESCCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-2-18(16,17)10-9(12(10,13)11(14)15)8-6-4-3-5-7-8/h3-7,9-10H,2,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1
InChIKeyAGHDKOQXGORWCF-CKYFFXLPSA-N
XLogP0.37
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.37
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,3R)-1-amino-2-ethylsulfonyl-3-(4-methylphenyl)cyclopropane-1-carboxylic acid
CID 124747172
1-amino-2-methylsulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569080
(1S,2R,3R)-1-amino-2-(benzenesulfonyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124745129
2-ethylsulfonyl-1-(hydroxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 102569112
1-amino-2-(4-methylphenyl)sulfonyl-3-phenylcyclopropane-1-carboxylic acid
CID 102569182
[1-(aminomethyl)-2-ethylsulfonyl-3-phenylcyclopropyl]methanol
CID 102569104
(1S,2R,3R)-2-ethylsulfonyl-1-(methoxymethyl)-3-phenylcyclopropane-1-carboxylic acid
CID 124744786
(1S,2S,3R)-1-amino-2-(4-chlorophenyl)-3-methylsulfonylcyclopropane-1-carboxylic acid
CID 124858206
ethyl 1-amino-2-(4-bromophenyl)-3-ethylsulfonylcyclopropane-1-carboxylate
CID 102569624
1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 102569672
(1S,2R,3S)-1-amino-2-(benzenesulfonyl)-3-(4-bromophenyl)cyclopropane-1-carboxylic acid
CID 124858307

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid (CID 124744619) is (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid is CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)C(=O)O.
What is the InChIKey of (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid?
The InChIKey is AGHDKOQXGORWCF-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-2-18(16,17)10-9(12(10,13)11(14)15)8-6-4-3-5-7-8/h3-7,9-10H,2,13H2,1H3,(H,14,15)/t9-,10-,12-/m1/s1.
What are the key properties of (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid?
(1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid has a molecular weight of 269.32 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-1-amino-2-ethylsulfonyl-3-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 124744619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).