(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride

C18H29ClN2OS2 — CID 119329256

IUPAC(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CSC2CCCCC2)c1.Cl
InChIInChI=1S/C18H28N2OS2.ClH/c1-22-11-10-17(19)18(21)20-15-7-5-6-14(12-15)13-23-16-8-3-2-4-9-16;/h5-7,12,16-17H,2-4,8-11,13,19H2,1H3,(H,20,21);1H/t17-;/m0./s1
InChIKeyXIXZOGNOOQZLML-LMOVPXPDSA-N
MW389.03 g/mol
LogP4.69
Rot. Bonds8

About (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119329256) has the molecular formula C18H29ClN2OS2 and a molecular weight of 389.03 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119329256
Molecular FormulaC18H29ClN2OS2
Molecular Weight389.03 g/mol
Exact Mass388.14
IUPAC Name(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CSC2CCCCC2)c1.Cl
InChIInChI=1S/C18H28N2OS2.ClH/c1-22-11-10-17(19)18(21)20-15-7-5-6-14(12-15)13-23-16-8-3-2-4-9-16;/h5-7,12,16-17H,2-4,8-11,13,19H2,1H3,(H,20,21);1H/t17-;/m0./s1
InChIKeyXIXZOGNOOQZLML-LMOVPXPDSA-N
XLogP4.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.03
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride
CID 119328938
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]propanamide;hydrochloride
CID 119329248
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]-4-methylsulfonylbutanamide
CID 119957581
(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119327211
2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119329252
(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
CID 119343972
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
CID 119316029
2-amino-N-[3-(cyclopentylsulfanylmethyl)phenyl]acetamide;hydrochloride
CID 119333538
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
CID 119324021
(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
(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-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119329256) is (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(CSC2CCCCC2)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is XIXZOGNOOQZLML-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H28N2OS2.ClH/c1-22-11-10-17(19)18(21)20-15-7-5-6-14(12-15)13-23-16-8-3-2-4-9-16;/h5-7,12,16-17H,2-4,8-11,13,19H2,1H3,(H,20,21);1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 389.03 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119329256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).