(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride

C17H29ClN2O2S — CID 119320730

IUPAC(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCc1ccc(OCC(C)C)cc1.Cl
InChIInChI=1S/C17H28N2O2S.ClH/c1-13(2)12-21-15-6-4-14(5-7-15)8-10-19-17(20)16(18)9-11-22-3;/h4-7,13,16H,8-12,18H2,1-3H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyRZVWLPPDILFPOU-NTISSMGPSA-N
MW360.95 g/mol
LogP2.88
Rot. Bonds10

About (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119320730) has the molecular formula C17H29ClN2O2S and a molecular weight of 360.95 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119320730
Molecular FormulaC17H29ClN2O2S
Molecular Weight360.95 g/mol
Exact Mass360.16
IUPAC Name(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCCc1ccc(OCC(C)C)cc1.Cl
InChIInChI=1S/C17H28N2O2S.ClH/c1-13(2)12-21-15-6-4-14(5-7-15)8-10-19-17(20)16(18)9-11-22-3;/h4-7,13,16H,8-12,18H2,1-3H3,(H,19,20);1H/t16-;/m0./s1
InChIKeyRZVWLPPDILFPOU-NTISSMGPSA-N
XLogP2.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.95
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfanylbutanamide
CID 104906757
(2S)-2-amino-4-methylsulfanyl-N-[3-(4-propan-2-ylphenyl)propyl]butanamide;hydrochloride
CID 119322592
N-[2-(4-aminophenyl)ethyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 119548271
(2S)-2-amino-N-[2-(3-methylphenyl)ethyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119301513
(2S)-2-amino-4-methylsulfanyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]butanamide
CID 119296677
(3R)-3-amino-2-hydroxy-5-methylsulfanyl-N-[2-(4-phenoxyphenyl)ethyl]pentanamide;hydrochloride
CID 70064787
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
N-(3-aminobutyl)-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 119496509
(2S)-2-amino-4-methylsulfanyl-N-(2-methylsulfanylethyl)butanamide
CID 63959512
4-(aminomethyl)-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]oxane-4-carboxamide;hydrochloride
CID 120931729
(2S)-2-amino-N-(4-methylpentyl)-4-methylsulfanylbutanamide
CID 61158173
(2S)-2-amino-N-[(4-aminophenyl)methyl]-4-methylsulfanylbutanamide
CID 23598003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119320730) is (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCCc1ccc(OCC(C)C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is RZVWLPPDILFPOU-NTISSMGPSA-N. The full InChI is InChI=1S/C17H28N2O2S.ClH/c1-13(2)12-21-15-6-4-14(5-7-15)8-10-19-17(20)16(18)9-11-22-3;/h4-7,13,16H,8-12,18H2,1-3H3,(H,19,20);1H/t16-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 360.95 g/mol, XLogP of 2.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[2-[4-(2-methylpropoxy)phenyl]ethyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119320730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).