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

C13H20BrClN2OS — CID 119322092

IUPAC(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1ccc(Br)cc1C.Cl
InChIInChI=1S/C13H19BrN2OS.ClH/c1-9-7-11(14)4-3-10(9)8-16-13(17)12(15)5-6-18-2;/h3-4,7,12H,5-6,8,15H2,1-2H3,(H,16,17);1H/t12-;/m0./s1
InChIKeyZKDAHZAKTLHFKI-YDALLXLXSA-N
MW367.74 g/mol
LogP2.88
Rot. Bonds6

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

(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride (PubChem CID 119322092) has the molecular formula C13H20BrClN2OS and a molecular weight of 367.74 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
PubChem CID119322092
Molecular FormulaC13H20BrClN2OS
Molecular Weight367.74 g/mol
Exact Mass366.02
IUPAC Name(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
SMILESCSCC[C@H](N)C(=O)NCc1ccc(Br)cc1C.Cl
InChIInChI=1S/C13H19BrN2OS.ClH/c1-9-7-11(14)4-3-10(9)8-16-13(17)12(15)5-6-18-2;/h3-4,7,12H,5-6,8,15H2,1-2H3,(H,16,17);1H/t12-;/m0./s1
InChIKeyZKDAHZAKTLHFKI-YDALLXLXSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119322093
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119781005
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide
CID 119781006
(2S)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-methylsulfanylbutanamide
CID 104941423
(2S)-2-amino-N-[(2-methoxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119337835
2-amino-N-[(2,4-dimethylphenyl)methyl]pentanamide;hydrochloride
CID 119285242
2-amino-N-[(4-bromo-2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 119306106
2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-5-bromobenzoic acid
CID 104908326
(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119301150
2-amino-N-[[4-(4-chlorophenyl)-2-fluorophenyl]methyl]-4-methylsulfanylbutanamide
CID 119340498
(2S)-2-amino-N-[[2-(cyclopropylmethoxy)-4-methylphenyl]methyl]-4-methylsulfanylbutanamide;hydrochloride
CID 119339476
(2S)-2-amino-N-[(2-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119339563

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The IUPAC name of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride (CID 119322092) is (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride.
What is the SMILES notation for (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The canonical SMILES for (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride is CSCC[C@H](N)C(=O)NCc1ccc(Br)cc1C.Cl.
What is the InChIKey of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
The InChIKey is ZKDAHZAKTLHFKI-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19BrN2OS.ClH/c1-9-7-11(14)4-3-10(9)8-16-13(17)12(15)5-6-18-2;/h3-4,7,12H,5-6,8,15H2,1-2H3,(H,16,17);1H/t12-;/m0./s1.
What are the key properties of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride?
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride has a molecular weight of 367.74 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide;hydrochloride is sourced from PubChem (CID 119322092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).