(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid

C15H17NO4S2 — CID 2055040

IUPAC(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C15H17NO4S2/c1-21-9-8-14(15(17)18)16-22(19,20)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14,16H,8-9H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyALNVNZHBLAJGTP-CQSZACIVSA-N
MW339.44 g/mol
LogP2.32
Rot. Bonds7

About (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid

(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid (PubChem CID 2055040) has the molecular formula C15H17NO4S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
PubChem CID2055040
Molecular FormulaC15H17NO4S2
Molecular Weight339.44 g/mol
Exact Mass339.06
IUPAC Name(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O
InChIInChI=1S/C15H17NO4S2/c1-21-9-8-14(15(17)18)16-22(19,20)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14,16H,8-9H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyALNVNZHBLAJGTP-CQSZACIVSA-N
XLogP2.32
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 35767047
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
(2S)-3-amino-2-(naphthalen-2-ylsulfonylamino)propanoic acid;hydrochloride
CID 70154426
(2S)-4-methylsulfanyl-2-[(3-nitrophenyl)sulfonylamino]butanoic acid
CID 29043830
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
(2R)-2-[(1,3-dioxoisoindol-5-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 100820384
4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 3485177
2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 3157171
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43241523
(2S)-2-[(4-cyano-3-methylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 106831491

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid (CID 2055040) is (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid is CSCC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid?
The InChIKey is ALNVNZHBLAJGTP-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17NO4S2/c1-21-9-8-14(15(17)18)16-22(19,20)13-7-6-11-4-2-3-5-12(11)10-13/h2-7,10,14,16H,8-9H2,1H3,(H,17,18)/t14-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid?
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid has a molecular weight of 339.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid is sourced from PubChem (CID 2055040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).