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

C18H29ClN2O2S2 — CID 119327211

IUPAC(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CS(=O)C2CCCCC2)c1.Cl
InChIInChI=1S/C18H28N2O2S2.ClH/c1-23-11-10-17(19)18(21)20-15-7-5-6-14(12-15)13-24(22)16-8-3-2-4-9-16;/h5-7,12,16-17H,2-4,8-11,13,19H2,1H3,(H,20,21);1H/t17-,24?;/m0./s1
InChIKeyFSAXNCHQRKVROH-VIUMTJHJSA-N
MW405.03 g/mol
LogP3.71
Rot. Bonds8

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

(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119327211) has the molecular formula C18H29ClN2O2S2 and a molecular weight of 405.03 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119327211
Molecular FormulaC18H29ClN2O2S2
Molecular Weight405.03 g/mol
Exact Mass404.14
IUPAC Name(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CS(=O)C2CCCCC2)c1.Cl
InChIInChI=1S/C18H28N2O2S2.ClH/c1-23-11-10-17(19)18(21)20-15-7-5-6-14(12-15)13-24(22)16-8-3-2-4-9-16;/h5-7,12,16-17H,2-4,8-11,13,19H2,1H3,(H,20,21);1H/t17-,24?;/m0./s1
InChIKeyFSAXNCHQRKVROH-VIUMTJHJSA-N
XLogP3.71
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.03
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119329256
(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
(2S)-2-amino-4-methylsulfanyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]butanamide;hydrochloride
CID 119328938
(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
CID 119324021
(2S)-2-amino-4-methylsulfanyl-N-(3-methylsulfinylphenyl)butanamide
CID 119300627
(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
N-[3-(cyclohexylsulfinylmethyl)phenyl]prop-2-enamide
CID 166405123
(2S)-2-amino-4-methylsulfanyl-N-(3-propan-2-ylphenyl)butanamide;hydrochloride
CID 119269841
4-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]butanamide
CID 119327228
N-[3-(cyclohexylsulfinylmethyl)phenyl]piperidine-4-carboxamide
CID 119327208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119327211) is (2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(CS(=O)C2CCCCC2)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is FSAXNCHQRKVROH-VIUMTJHJSA-N. The full InChI is InChI=1S/C18H28N2O2S2.ClH/c1-23-11-10-17(19)18(21)20-15-7-5-6-14(12-15)13-24(22)16-8-3-2-4-9-16;/h5-7,12,16-17H,2-4,8-11,13,19H2,1H3,(H,20,21);1H/t17-,24?;/m0./s1.
What are the key properties of (2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[3-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 405.03 g/mol, XLogP of 3.71, 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-(cyclohexylsulfinylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119327211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).