(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride

C14H22BrClN2O2S — CID 119344109

IUPAC(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cc(Br)cc(OC(C)C)c1.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-9(2)19-12-7-10(15)6-11(8-12)17-14(18)13(16)4-5-20-3;/h6-9,13H,4-5,16H2,1-3H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyDJIAJZNBXHWCHD-ZOWNYOTGSA-N
MW397.77 g/mol
LogP3.68
Rot. Bonds7

About (2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride

(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119344109) has the molecular formula C14H22BrClN2O2S and a molecular weight of 397.77 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119344109
Molecular FormulaC14H22BrClN2O2S
Molecular Weight397.77 g/mol
Exact Mass396.03
IUPAC Name(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)Nc1cc(Br)cc(OC(C)C)c1.Cl
InChIInChI=1S/C14H21BrN2O2S.ClH/c1-9(2)19-12-7-10(15)6-11(8-12)17-14(18)13(16)4-5-20-3;/h6-9,13H,4-5,16H2,1-3H3,(H,17,18);1H/t13-;/m0./s1
InChIKeyDJIAJZNBXHWCHD-ZOWNYOTGSA-N
XLogP3.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.77
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)pentanamide
CID 119344118
(2S)-2-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119281005
(2S)-2-amino-N-(3-methyl-4-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119334441
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119280795
dimethyl 5-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]benzene-1,3-dicarboxylate;hydrochloride
CID 119263120
2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-2-(oxan-4-yl)acetamide
CID 120796352
(2S)-2-amino-N-(3,5-difluoro-4-iodophenyl)-4-methylsulfanylbutanamide;hydrochloride
CID 119312520
N-(3-bromo-5-propan-2-yloxyphenyl)-2-(methylamino)acetamide
CID 119819617
2-amino-4-methylsulfanyl-N-naphthalen-2-ylbutanamide;hydrochloride
CID 18408186
(2S)-2-amino-4-methylsulfanyl-N-[4-(propan-2-yloxymethyl)phenyl]butanamide
CID 119300044
4-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-propan-2-ylbenzamide;hydrochloride
CID 119298483

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride (CID 119344109) is (2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)Nc1cc(Br)cc(OC(C)C)c1.Cl.
What is the InChIKey of (2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is DJIAJZNBXHWCHD-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H21BrN2O2S.ClH/c1-9(2)19-12-7-10(15)6-11(8-12)17-14(18)13(16)4-5-20-3;/h6-9,13H,4-5,16H2,1-3H3,(H,17,18);1H/t13-;/m0./s1.
What are the key properties of (2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 397.77 g/mol, XLogP of 3.68, 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-(3-bromo-5-propan-2-yloxyphenyl)-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119344109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).