(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride

C14H23ClN2O2S — CID 119337835

IUPAC(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1cc(C)ccc1CNC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-10-4-5-11(13(8-10)18-2)9-16-14(17)12(15)6-7-19-3;/h4-5,8,12H,6-7,9,15H2,1-3H3,(H,16,17);1H/t12-;/m0./s1
InChIKeyIGLAVFGIPKAOIN-YDALLXLXSA-N
MW318.87 g/mol
LogP2.12
Rot. Bonds7

About (2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119337835) has the molecular formula C14H23ClN2O2S and a molecular weight of 318.87 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119337835
Molecular FormulaC14H23ClN2O2S
Molecular Weight318.87 g/mol
Exact Mass318.12
IUPAC Name(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCOc1cc(C)ccc1CNC(=O)[C@@H](N)CCSC.Cl
InChIInChI=1S/C14H22N2O2S.ClH/c1-10-4-5-11(13(8-10)18-2)9-16-14(17)12(15)6-7-19-3;/h4-5,8,12H,6-7,9,15H2,1-3H3,(H,16,17);1H/t12-;/m0./s1
InChIKeyIGLAVFGIPKAOIN-YDALLXLXSA-N
XLogP2.12
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.87
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119339563
2-amino-3-methoxy-N-[(2-methoxy-4-methylphenyl)methyl]propanamide
CID 120992441
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119339476
(2S)-2-amino-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 154903506
(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119320237
(2S)-2-amino-4-methylsulfanyl-N-[(2,4,6-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119295088
(2S)-2-amino-4-methylsulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide;hydrochloride
CID 119272313
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119322092
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
N-[(2-methoxy-4-methylphenyl)methyl]-2-methyl-3-(methylamino)propanamide
CID 119808697
2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-3-methoxypropanamide;hydrochloride
CID 120992363

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119337835) is (2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride is COc1cc(C)ccc1CNC(=O)[C@@H](N)CCSC.Cl.
What is the InChIKey of (2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is IGLAVFGIPKAOIN-YDALLXLXSA-N. The full InChI is InChI=1S/C14H22N2O2S.ClH/c1-10-4-5-11(13(8-10)18-2)9-16-14(17)12(15)6-7-19-3;/h4-5,8,12H,6-7,9,15H2,1-3H3,(H,16,17);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 318.87 g/mol, XLogP of 2.12, 7 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-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119337835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).