(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride

C14H23ClN2O3S — CID 119286170

IUPAC(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCCOc1cc(NC(=O)[C@@H](N)CCSC)ccc1OC.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-4-19-13-9-10(5-6-12(13)18-2)16-14(17)11(15)7-8-20-3;/h5-6,9,11H,4,7-8,15H2,1-3H3,(H,16,17);1H/t11-;/m0./s1
InChIKeyAHFSUOMYJNSJSH-MERQFXBCSA-N
MW334.87 g/mol
LogP2.53
Rot. Bonds8

About (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119286170) has the molecular formula C14H23ClN2O3S and a molecular weight of 334.87 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119286170
Molecular FormulaC14H23ClN2O3S
Molecular Weight334.87 g/mol
Exact Mass334.11
IUPAC Name(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCCOc1cc(NC(=O)[C@@H](N)CCSC)ccc1OC.Cl
InChIInChI=1S/C14H22N2O3S.ClH/c1-4-19-13-9-10(5-6-12(13)18-2)16-14(17)11(15)7-8-20-3;/h5-6,9,11H,4,7-8,15H2,1-3H3,(H,16,17);1H/t11-;/m0./s1
InChIKeyAHFSUOMYJNSJSH-MERQFXBCSA-N
XLogP2.53
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.87
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 61164985
(2S)-2-amino-N-(4-chloro-3-methoxyphenyl)-4-methylsulfanylbutanamide
CID 107621717
(2S)-2-amino-N-(4-ethoxy-3-methoxyphenyl)pentanamide
CID 93268119
2-amino-N-(3-ethoxy-4-methoxyphenyl)propanamide;hydrochloride
CID 119286172
(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119286185
(2S)-2-amino-N-(3,4-diethoxyphenyl)hexanamide
CID 103830950
2-amino-N-(3-ethoxy-4-methoxyphenyl)-3-phenylpropanamide
CID 119286174
(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119334441
3-amino-N-(3-ethoxy-4-methoxyphenyl)-2-methylpropanamide
CID 55104746
ethyl N-[4-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]phenyl]carbamate
CID 104907269
(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-methoxyphenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119331476
(2S)-2-amino-N-(4-ethoxy-3-methoxyphenyl)-3,3-dimethylbutanamide;hydrochloride
CID 119688392

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride (CID 119286170) is (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride is CCOc1cc(NC(=O)[C@@H](N)CCSC)ccc1OC.Cl.
What is the InChIKey of (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is AHFSUOMYJNSJSH-MERQFXBCSA-N. The full InChI is InChI=1S/C14H22N2O3S.ClH/c1-4-19-13-9-10(5-6-12(13)18-2)16-14(17)11(15)7-8-20-3;/h5-6,9,11H,4,7-8,15H2,1-3H3,(H,16,17);1H/t11-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 334.87 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-ethoxy-4-methoxyphenyl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119286170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).