(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid

C14H21NO4S2 — CID 35767047

IUPAC(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21NO4S2/c1-10(2)11-4-6-12(7-5-11)21(18,19)15-13(14(16)17)8-9-20-3/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyOCJXGOIZYLVVRW-CYBMUJFWSA-N
MW331.46 g/mol
LogP2.29
Rot. Bonds8

About (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid

(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid (PubChem CID 35767047) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
PubChem CID35767047
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
SMILESCSCC[C@@H](NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C14H21NO4S2/c1-10(2)11-4-6-12(7-5-11)21(18,19)15-13(14(16)17)8-9-20-3/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17)/t13-/m1/s1
InChIKeyOCJXGOIZYLVVRW-CYBMUJFWSA-N
XLogP2.29
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 35767120
2-[(4-carbamoylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43241523
(2R)-4-methylsulfanyl-2-(naphthalen-2-ylsulfonylamino)butanoic acid
CID 2055040
(2S)-4-methyl-2-[(4-propan-2-ylphenyl)sulfonylamino]pentanoic acid
CID 61155878
(2R)-2-[(3,4-dimethylphenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 28828984
(2R)-4-amino-4-oxo-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 104935181
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanoate
CID 5055809
2-[(1-methylpyrrol-3-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43294298
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 3153126
2-[(4-chlorophenyl)sulfonylamino]-4-methylsulfanylbutanamide
CID 18474632
2-[(3-bromophenyl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43084186
2-[(2,3-dioxo-1,4-dihydroquinoxalin-6-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 3157171

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid (CID 35767047) is (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid is CSCC[C@@H](NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid?
The InChIKey is OCJXGOIZYLVVRW-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-10(2)11-4-6-12(7-5-11)21(18,19)15-13(14(16)17)8-9-20-3/h4-7,10,13,15H,8-9H2,1-3H3,(H,16,17)/t13-/m1/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid?
(2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid has a molecular weight of 331.46 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(4-propan-2-ylphenyl)sulfonylamino]butanoic acid is sourced from PubChem (CID 35767047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).