(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride

C17H27ClN2OS — CID 119323592

IUPAC(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride
SMILESCCSC1CCCCN(C(=O)[C@@H](N)Cc2ccccc2)C1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-2-21-15-10-6-7-11-19(13-15)17(20)16(18)12-14-8-4-3-5-9-14;/h3-5,8-9,15-16H,2,6-7,10-13,18H2,1H3;1H/t15?,16-;/m0./s1
InChIKeyADWVAHCFELFITM-UFUZRDLVSA-N
MW342.94 g/mol
LogP3.11
Rot. Bonds5

About (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride

(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride (PubChem CID 119323592) has the molecular formula C17H27ClN2OS and a molecular weight of 342.94 g/mol. Its IUPAC name is (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride
PubChem CID119323592
Molecular FormulaC17H27ClN2OS
Molecular Weight342.94 g/mol
Exact Mass342.15
IUPAC Name(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride
SMILESCCSC1CCCCN(C(=O)[C@@H](N)Cc2ccccc2)C1.Cl
InChIInChI=1S/C17H26N2OS.ClH/c1-2-21-15-10-6-7-11-19(13-15)17(20)16(18)12-14-8-4-3-5-9-14;/h3-5,8-9,15-16H,2,6-7,10-13,18H2,1H3;1H/t15?,16-;/m0./s1
InChIKeyADWVAHCFELFITM-UFUZRDLVSA-N
XLogP3.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-2-amino-1-[(2R)-2-methyl-1,4-oxazepan-4-yl]-3-phenylpropan-1-one
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(2R)-2-amino-1-(3-methoxypyrrolidin-1-yl)-3-phenylpropan-1-one
CID 103532839
methyl 1-(2-amino-3-phenylpropanoyl)azetidine-3-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride (CID 119323592) is (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride is CCSC1CCCCN(C(=O)[C@@H](N)Cc2ccccc2)C1.Cl.
What is the InChIKey of (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride?
The InChIKey is ADWVAHCFELFITM-UFUZRDLVSA-N. The full InChI is InChI=1S/C17H26N2OS.ClH/c1-2-21-15-10-6-7-11-19(13-15)17(20)16(18)12-14-8-4-3-5-9-14;/h3-5,8-9,15-16H,2,6-7,10-13,18H2,1H3;1H/t15?,16-;/m0./s1.
What are the key properties of (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride?
(2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride has a molecular weight of 342.94 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(3-ethylsulfanylazepan-1-yl)-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119323592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).