(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide

C12H18N2O2S2 — CID 119300627

IUPAC(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C12H18N2O2S2/c1-17-7-6-11(13)12(15)14-9-4-3-5-10(8-9)18(2)16/h3-5,8,11H,6-7,13H2,1-2H3,(H,14,15)/t11-,18?/m0/s1
InChIKeyRXDOQKAPISHGCJ-FAQQKDIKSA-N
MW286.42 g/mol
LogP1.44
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide

(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide (PubChem CID 119300627) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
PubChem CID119300627
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
SMILESCSCC[C@H](N)C(=O)Nc1cccc(S(C)=O)c1
InChIInChI=1S/C12H18N2O2S2/c1-17-7-6-11(13)12(15)14-9-4-3-5-10(8-9)18(2)16/h3-5,8,11H,6-7,13H2,1-2H3,(H,14,15)/t11-,18?/m0/s1
InChIKeyRXDOQKAPISHGCJ-FAQQKDIKSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
(2R)-2-amino-4-methylsulfanyl-N-(3-sulfamoylphenyl)butanamide
CID 104906786
2-amino-N-(3-methylsulfinylphenyl)propanamide;hydrochloride
CID 119300630
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
(2S)-2-amino-4-methylsulfanyl-N-[3-(1,2,4-triazol-4-yl)phenyl]butanamide
CID 61178728
(2R)-2-amino-4-methylsulfanyl-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 104906851
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-yloxymethyl)phenyl]butanamide
CID 119306285
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-N-(4-fluoro-3-methylphenyl)-4-methylsulfanylbutanamide
CID 55119461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide (CID 119300627) is (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide is CSCC[C@H](N)C(=O)Nc1cccc(S(C)=O)c1.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide?
The InChIKey is RXDOQKAPISHGCJ-FAQQKDIKSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-17-7-6-11(13)12(15)14-9-4-3-5-10(8-9)18(2)16/h3-5,8,11H,6-7,13H2,1-2H3,(H,14,15)/t11-,18?/m0/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide?
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide has a molecular weight of 286.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide is sourced from PubChem (CID 119300627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).