3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid

C13H19NO2S — CID 115250206

IUPAC3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
SMILESCSc1ccc(NCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H19NO2S/c1-9(2)12(13(15)16)8-14-10-4-6-11(17-3)7-5-10/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyKWSPBWOKRYNXLY-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.18
Rot. Bonds6

About 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid

3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid (PubChem CID 115250206) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
PubChem CID115250206
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid
SMILESCSc1ccc(NCC(C(=O)O)C(C)C)cc1
InChIInChI=1S/C13H19NO2S/c1-9(2)12(13(15)16)8-14-10-4-6-11(17-3)7-5-10/h4-7,9,12,14H,8H2,1-3H3,(H,15,16)
InChIKeyKWSPBWOKRYNXLY-UHFFFAOYSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-methylsulfanylanilino)propan-2-ol
CID 93345415
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
3-hydroxy-4-(4-methylsulfanylanilino)butanoic acid
CID 103232546
2-[(4-fluoro-3-methylanilino)methyl]-3-methylbutanoic acid
CID 115250170
tert-butyl N-[3-methyl-2-[(4-methylsulfanylanilino)methyl]butyl]carbamate
CID 107440974
N'-(4-methylsulfanylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 107440975
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
2-[4-[(4-methylsulfanylanilino)methyl]phenyl]propanoic acid
CID 103232548
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
CID 64565618
methyl 3-hydroxy-4-(4-methylsulfanylanilino)butanoate
CID 115123225
3-amino-2-(anilinomethyl)butanoic acid
CID 22626953

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid (CID 115250206) is 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid is CSc1ccc(NCC(C(=O)O)C(C)C)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid?
The InChIKey is KWSPBWOKRYNXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-9(2)12(13(15)16)8-14-10-4-6-11(17-3)7-5-10/h4-7,9,12,14H,8H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid?
3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid has a molecular weight of 253.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylsulfanylanilino)methyl]butanoic acid is sourced from PubChem (CID 115250206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).