(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride

C17H27ClN2O2S2 — CID 119328938

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CSC2CCOCC2)c1.Cl
InChIInChI=1S/C17H26N2O2S2.ClH/c1-22-10-7-16(18)17(20)19-14-4-2-3-13(11-14)12-23-15-5-8-21-9-6-15;/h2-4,11,15-16H,5-10,12,18H2,1H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyZQHOVVVZVKYCKT-NTISSMGPSA-N
MW391.00 g/mol
LogP3.54
Rot. Bonds8

About (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride

(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride (PubChem CID 119328938) has the molecular formula C17H27ClN2O2S2 and a molecular weight of 391.00 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride
PubChem CID119328938
Molecular FormulaC17H27ClN2O2S2
Molecular Weight391.00 g/mol
Exact Mass390.12
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CSC2CCOCC2)c1.Cl
InChIInChI=1S/C17H26N2O2S2.ClH/c1-22-10-7-16(18)17(20)19-14-4-2-3-13(11-14)12-23-15-5-8-21-9-6-15;/h2-4,11,15-16H,5-10,12,18H2,1H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyZQHOVVVZVKYCKT-NTISSMGPSA-N
XLogP3.54
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.00
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;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

(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119329256
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide
CID 119957581
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
CID 119329248
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119327211
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
CID 119324021
(2S)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-pyrazol-1-ylpropanamide
CID 97067664
(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
CID 119343972
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119262966
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-yloxymethyl)phenyl]butanamide
CID 119306285
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride (CID 119328938) is (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(CSC2CCOCC2)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride?
The InChIKey is ZQHOVVVZVKYCKT-NTISSMGPSA-N. The full InChI is InChI=1S/C17H26N2O2S2.ClH/c1-22-10-7-16(18)17(20)19-14-4-2-3-13(11-14)12-23-15-5-8-21-9-6-15;/h2-4,11,15-16H,5-10,12,18H2,1H3,(H,19,20);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride has a molecular weight of 391.00 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119328938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).