(2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid

C15H23NO3S2 — CID 121284591

IUPAC(2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid
SMILESCCSc1ccc([C@@](C)(NS(=O)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C15H23NO3S2/c1-6-20-12-9-7-11(8-10-12)15(5,13(17)18)16-21(19)14(2,3)4/h7-10,16H,6H2,1-5H3,(H,17,18)/t15-,21?/m1/s1
InChIKeyMGMZDFDFQLBZEA-RBFZIWAESA-N
MW329.49 g/mol
LogP3.15
Rot. Bonds6

About (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid

(2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid (PubChem CID 121284591) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid
PubChem CID121284591
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name(2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid
SMILESCCSc1ccc([C@@](C)(NS(=O)C(C)(C)C)C(=O)O)cc1
InChIInChI=1S/C15H23NO3S2/c1-6-20-12-9-7-11(8-10-12)15(5,13(17)18)16-21(19)14(2,3)4/h7-10,16H,6H2,1-5H3,(H,17,18)/t15-,21?/m1/s1
InChIKeyMGMZDFDFQLBZEA-RBFZIWAESA-N
XLogP3.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid?
The IUPAC name of (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid (CID 121284591) is (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid.
What is the SMILES notation for (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid?
The canonical SMILES for (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid is CCSc1ccc([C@@](C)(NS(=O)C(C)(C)C)C(=O)O)cc1.
What is the InChIKey of (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid?
The InChIKey is MGMZDFDFQLBZEA-RBFZIWAESA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-6-20-12-9-7-11(8-10-12)15(5,13(17)18)16-21(19)14(2,3)4/h7-10,16H,6H2,1-5H3,(H,17,18)/t15-,21?/m1/s1.
What are the key properties of (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid?
(2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid has a molecular weight of 329.49 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(tert-butylsulfinylamino)-2-(4-ethylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 121284591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).