(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride

C19H25ClN2O2S — CID 119320237

IUPAC(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1ccccc1Oc1ccc(C)cc1.Cl
InChIInChI=1S/C19H24N2O2S.ClH/c1-14-7-9-16(10-8-14)23-18-6-4-3-5-15(18)13-21-19(22)17(20)11-12-24-2;/h3-10,17H,11-13,20H2,1-2H3,(H,21,22);1H/t17-;/m0./s1
InChIKeyAACPEKQUGVFQJV-LMOVPXPDSA-N
MW380.94 g/mol
LogP3.91
Rot. Bonds8

About (2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119320237) has the molecular formula C19H25ClN2O2S and a molecular weight of 380.94 g/mol. Its IUPAC name is (2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119320237
Molecular FormulaC19H25ClN2O2S
Molecular Weight380.94 g/mol
Exact Mass380.13
IUPAC Name(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1ccccc1Oc1ccc(C)cc1.Cl
InChIInChI=1S/C19H24N2O2S.ClH/c1-14-7-9-16(10-8-14)23-18-6-4-3-5-15(18)13-21-19(22)17(20)11-12-24-2;/h3-10,17H,11-13,20H2,1-2H3,(H,21,22);1H/t17-;/m0./s1
InChIKeyAACPEKQUGVFQJV-LMOVPXPDSA-N
XLogP3.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.94
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
(2S)-2-amino-N-[[4-(4-fluorophenoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119274865
2-methyl-3-(methylamino)-N-[[2-(4-methylphenoxy)phenyl]methyl]propanamide
CID 119777795
(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119339563
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119339476
(2S)-2-amino-N-[2-(2-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335774
2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120792516
(2S)-2-amino-N-[2-(3-methylphenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119335742
4-(methylamino)-N-[[2-(4-methylphenoxy)phenyl]methyl]butanamide;hydrochloride
CID 119777786
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119322092
(2S)-2-amino-N-[[5-(4-methoxyphenyl)thiophen-2-yl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119342004

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119320237) is (2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCc1ccccc1Oc1ccc(C)cc1.Cl.
What is the InChIKey of (2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is AACPEKQUGVFQJV-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H24N2O2S.ClH/c1-14-7-9-16(10-8-14)23-18-6-4-3-5-15(18)13-21-19(22)17(20)11-12-24-2;/h3-10,17H,11-13,20H2,1-2H3,(H,21,22);1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[[2-(4-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 380.94 g/mol, XLogP of 3.91, 8 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-methylphenoxy)phenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119320237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).