N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride

C20H26ClN3O2S — CID 119298711

IUPACN-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cccc(NC(=O)c2ccc(C)cc2)c1.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-14-6-8-16(9-7-14)19(24)23-17-5-3-4-15(12-17)13-22-20(25)18(21)10-11-26-2;/h3-9,12,18H,10-11,13,21H2,1-2H3,(H,22,25)(H,23,24);1H/t18-;/m0./s1
InChIKeyPDGDIUBKZUTINY-FERBBOLQSA-N
MW407.97 g/mol
LogP3.37
Rot. Bonds8

About N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride

N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride (PubChem CID 119298711) has the molecular formula C20H26ClN3O2S and a molecular weight of 407.97 g/mol. Its IUPAC name is N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride
PubChem CID119298711
Molecular FormulaC20H26ClN3O2S
Molecular Weight407.97 g/mol
Exact Mass407.14
IUPAC NameN-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1cccc(NC(=O)c2ccc(C)cc2)c1.Cl
InChIInChI=1S/C20H25N3O2S.ClH/c1-14-6-8-16(9-7-14)19(24)23-17-5-3-4-15(12-17)13-22-20(25)18(21)10-11-26-2;/h3-9,12,18H,10-11,13,21H2,1-2H3,(H,22,25)(H,23,24);1H/t18-;/m0./s1
InChIKeyPDGDIUBKZUTINY-FERBBOLQSA-N
XLogP3.37
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.97
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride 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

4-methyl-N-[3-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]phenyl]benzamide;hydrochloride
CID 119740495
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119305197
(2S)-2-amino-4-methylsulfanyl-N-[(3-sulfamoylphenyl)methyl]butanamide
CID 61180691
4-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]-N-methylbenzamide
CID 61250668
(2S)-2-amino-N-[[3-[(dimethylamino)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 119842498
N-[3-[[(4-acetamidobenzoyl)amino]methyl]phenyl]-4-methylbenzamide
CID 60535740
N-[3-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]-4-methylbenzamide;hydrochloride
CID 154890074
N-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenyl]-4-methylbenzamide
CID 119740472
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
(2S)-2-amino-N-[[3-(difluoromethoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119311563
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride (CID 119298711) is N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride is CSCC[C@H](N)C(=O)NCc1cccc(NC(=O)c2ccc(C)cc2)c1.Cl.
What is the InChIKey of N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride?
The InChIKey is PDGDIUBKZUTINY-FERBBOLQSA-N. The full InChI is InChI=1S/C20H25N3O2S.ClH/c1-14-6-8-16(9-7-14)19(24)23-17-5-3-4-15(12-17)13-22-20(25)18(21)10-11-26-2;/h3-9,12,18H,10-11,13,21H2,1-2H3,(H,22,25)(H,23,24);1H/t18-;/m0./s1.
What are the key properties of N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride?
N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride has a molecular weight of 407.97 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]methyl]phenyl]-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 119298711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).