(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

C15H23NO4S2 — CID 35767120

IUPAC(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C15H23NO4S2/c1-15(2,3)11-5-7-12(8-6-11)22(19,20)16-13(14(17)18)9-10-21-4/h5-8,13,16H,9-10H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyVMWPZNUUHUVDSP-ZDUSSCGKSA-N
MW345.49 g/mol
LogP2.47
Rot. Bonds7

About (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (PubChem CID 35767120) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
PubChem CID35767120
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O
InChIInChI=1S/C15H23NO4S2/c1-15(2,3)11-5-7-12(8-6-11)22(19,20)16-13(14(17)18)9-10-21-4/h5-8,13,16H,9-10H2,1-4H3,(H,17,18)/t13-/m0/s1
InChIKeyVMWPZNUUHUVDSP-ZDUSSCGKSA-N
XLogP2.47
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(4-tert-butylphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933793
(2R)-2-[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 93252469
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43241523
N-(4-tert-butylphenyl)-2-[(4-methylphenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 46651070
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]butanoic acid
CID 42255460
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
2,5-bis[(4-tert-butylphenyl)sulfonylamino]pentanoic acid
CID 135183823
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]octanedioic acid
CID 140522092
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 1190229

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid (CID 35767120) is (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is VMWPZNUUHUVDSP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-15(2,3)11-5-7-12(8-6-11)22(19,20)16-13(14(17)18)9-10-21-4/h5-8,13,16H,9-10H2,1-4H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 345.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 35767120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).