2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide

C16H25N3O2S — CID 119269180

IUPAC2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
SMILESCSCCC(N)C(=O)NCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C16H25N3O2S/c1-10-7-11(2)15(12(3)8-10)19-14(20)9-18-16(21)13(17)5-6-22-4/h7-8,13H,5-6,9,17H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyXOBDFBBLJMRWPA-UHFFFAOYSA-N
MW323.46 g/mol
LogP1.75
Rot. Bonds7

About 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide

2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide (PubChem CID 119269180) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide.

Molecular Properties

Compound Name2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
PubChem CID119269180
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide
SMILESCSCCC(N)C(=O)NCC(=O)Nc1c(C)cc(C)cc1C
InChIInChI=1S/C16H25N3O2S/c1-10-7-11(2)15(12(3)8-10)19-14(20)9-18-16(21)13(17)5-6-22-4/h7-8,13H,5-6,9,17H2,1-4H3,(H,18,21)(H,19,20)
InChIKeyXOBDFBBLJMRWPA-UHFFFAOYSA-N
XLogP1.75
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3,3-dimethyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide;hydrochloride
CID 119685639
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]acetic acid
CID 18313284
2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetic acid
CID 7019095
(2S)-2-amino-N-[2-(benzhydrylamino)-2-oxoethyl]-4-methylsulfanylbutanamide
CID 70070653
(2S)-2-[[2-[[2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 175708766
2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 102454632
(2S)-5-amino-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 101248668
ethyl 2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetate
CID 5095988
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
(2S)-2-amino-N-(2,4,6-trimethylphenyl)hexanamide
CID 103830837
2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18222827
4-amino-2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 18313279

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The IUPAC name of 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide (CID 119269180) is 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide.
What is the SMILES notation for 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The canonical SMILES for 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide is CSCCC(N)C(=O)NCC(=O)Nc1c(C)cc(C)cc1C.
What is the InChIKey of 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
The InChIKey is XOBDFBBLJMRWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-10-7-11(2)15(12(3)8-10)19-14(20)9-18-16(21)13(17)5-6-22-4/h7-8,13H,5-6,9,17H2,1-4H3,(H,18,21)(H,19,20).
What are the key properties of 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide?
2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide has a molecular weight of 323.46 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfanyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]butanamide is sourced from PubChem (CID 119269180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).