(2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid

C12H15Cl2NO4S — CID 57014359

IUPAC(2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H15Cl2NO4S/c1-7(2)11(12(16)17)15-6-20(18,19)10-4-8(13)3-9(14)5-10/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyLVAYANRGPIWIKH-NSHDSACASA-N
MW340.23 g/mol
LogP2.42
Rot. Bonds6

About (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid

(2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid (PubChem CID 57014359) has the molecular formula C12H15Cl2NO4S and a molecular weight of 340.23 g/mol. Its IUPAC name is (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid
PubChem CID57014359
Molecular FormulaC12H15Cl2NO4S
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC Name(2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NCS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O
InChIInChI=1S/C12H15Cl2NO4S/c1-7(2)11(12(16)17)15-6-20(18,19)10-4-8(13)3-9(14)5-10/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyLVAYANRGPIWIKH-NSHDSACASA-N
XLogP2.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid (CID 57014359) is (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid is CC(C)[C@H](NCS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid?
The InChIKey is LVAYANRGPIWIKH-NSHDSACASA-N. The full InChI is InChI=1S/C12H15Cl2NO4S/c1-7(2)11(12(16)17)15-6-20(18,19)10-4-8(13)3-9(14)5-10/h3-5,7,11,15H,6H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid?
(2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid has a molecular weight of 340.23 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3,5-dichlorophenyl)sulfonylmethylamino]-3-methylbutanoic acid is sourced from PubChem (CID 57014359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).