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

C20H27ClN2OS — CID 119316029

IUPAC(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CCCc2ccccc2)c1.Cl
InChIInChI=1S/C20H26N2OS.ClH/c1-24-14-13-19(21)20(23)22-18-12-6-11-17(15-18)10-5-9-16-7-3-2-4-8-16;/h2-4,6-8,11-12,15,19H,5,9-10,13-14,21H2,1H3,(H,22,23);1H/t19-;/m0./s1
InChIKeyDHARYTUMBCOBPZ-FYZYNONXSA-N
MW378.97 g/mol
LogP4.30
Rot. Bonds9

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

(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride (PubChem CID 119316029) has the molecular formula C20H27ClN2OS and a molecular weight of 378.97 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
PubChem CID119316029
Molecular FormulaC20H27ClN2OS
Molecular Weight378.97 g/mol
Exact Mass378.15
IUPAC Name(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cccc(CCCc2ccccc2)c1.Cl
InChIInChI=1S/C20H26N2OS.ClH/c1-24-14-13-19(21)20(23)22-18-12-6-11-17(15-18)10-5-9-16-7-3-2-4-8-16;/h2-4,6-8,11-12,15,19H,5,9-10,13-14,21H2,1H3,(H,22,23);1H/t19-;/m0./s1
InChIKeyDHARYTUMBCOBPZ-FYZYNONXSA-N
XLogP4.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.97
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-4-methylsulfanyl-N-[3-(2-phenylethoxymethyl)phenyl]butanamide
CID 119306583
(2S)-2-amino-4-methylsulfanyl-N-[3-(3,3,3-trifluoropropyl)phenyl]butanamide;hydrochloride
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(2S)-2-amino-4-methylsulfanyl-N-[3-(propan-2-ylsulfonylmethyl)phenyl]butanamide;hydrochloride
CID 119324021
(2S)-N-(3-acetylphenyl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
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(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
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
methyl 3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzoate;hydrochloride
CID 119266102
(2S)-2-amino-N-[3-(cyclohexylsulfanylmethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119329256
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N,N-diethylbenzamide;hydrochloride
CID 119269046
3-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-methyl-N-phenylbenzamide;hydrochloride
CID 119284401
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride (CID 119316029) is (2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cccc(CCCc2ccccc2)c1.Cl.
What is the InChIKey of (2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride?
The InChIKey is DHARYTUMBCOBPZ-FYZYNONXSA-N. The full InChI is InChI=1S/C20H26N2OS.ClH/c1-24-14-13-19(21)20(23)22-18-12-6-11-17(15-18)10-5-9-16-7-3-2-4-8-16;/h2-4,6-8,11-12,15,19H,5,9-10,13-14,21H2,1H3,(H,22,23);1H/t19-;/m0./s1.
What are the key properties of (2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride?
(2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride has a molecular weight of 378.97 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanyl-N-[3-(3-phenylpropyl)phenyl]butanamide;hydrochloride is sourced from PubChem (CID 119316029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).