(2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride

C19H24Cl2N2O2S — CID 119317790

IUPAC(2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(OCc2cccc(Cl)c2)cc1C.Cl
InChIInChI=1S/C19H23ClN2O2S.ClH/c1-13-10-16(24-12-14-4-3-5-15(20)11-14)6-7-18(13)22-19(23)17(21)8-9-25-2;/h3-7,10-11,17H,8-9,12,21H2,1-2H3,(H,22,23);1H/t17-;/m0./s1
InChIKeyUZBVLJVGTJWWNO-LMOVPXPDSA-N
MW415.39 g/mol
LogP4.67
Rot. Bonds8

About (2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119317790) has the molecular formula C19H24Cl2N2O2S and a molecular weight of 415.39 g/mol. Its IUPAC name is (2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119317790
Molecular FormulaC19H24Cl2N2O2S
Molecular Weight415.39 g/mol
Exact Mass414.09
IUPAC Name(2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1ccc(OCc2cccc(Cl)c2)cc1C.Cl
InChIInChI=1S/C19H23ClN2O2S.ClH/c1-13-10-16(24-12-14-4-3-5-15(20)11-14)6-7-18(13)22-19(23)17(21)8-9-25-2;/h3-7,10-11,17H,8-9,12,21H2,1-2H3,(H,22,23);1H/t17-;/m0./s1
InChIKeyUZBVLJVGTJWWNO-LMOVPXPDSA-N
XLogP4.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[2-methyl-4-[(3-methylphenyl)methoxy]phenyl]pentanamide
CID 119318002
2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120792081
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
(2R)-2-amino-N-(5-chloro-2-methylphenyl)-4-methylsulfanylbutanamide
CID 104906873
N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-(methylamino)butanamide
CID 119773656
N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119773673
(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 119292469
4-amino-N-[2-methyl-4-[(3-methylphenyl)methoxy]phenyl]pentanamide;hydrochloride
CID 120562273
(2S)-2-amino-N-[3-[(2-methylphenyl)methoxy]phenyl]-4-methylsulfanylbutanamide
CID 119324544
(2S)-2-amino-N-[2-(3-chlorophenoxy)propyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336983
(2S)-2-amino-N-[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-4-methylsulfanylbutanamide;hydrochloride
CID 119336928
N-[4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-2-methylphenyl]furan-2-carboxamide;hydrochloride
CID 119300211

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119317790) is (2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1ccc(OCc2cccc(Cl)c2)cc1C.Cl.
What is the InChIKey of (2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is UZBVLJVGTJWWNO-LMOVPXPDSA-N. The full InChI is InChI=1S/C19H23ClN2O2S.ClH/c1-13-10-16(24-12-14-4-3-5-15(20)11-14)6-7-18(13)22-19(23)17(21)8-9-25-2;/h3-7,10-11,17H,8-9,12,21H2,1-2H3,(H,22,23);1H/t17-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 415.39 g/mol, XLogP of 4.67, 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-[4-[(3-chlorophenyl)methoxy]-2-methylphenyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119317790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).