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

C13H19BrN2OS — CID 119322093

IUPAC(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(Br)cc1C
InChIInChI=1S/C13H19BrN2OS/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)/t12-/m0/s1
InChIKeyMVEALBXRIWTAHZ-LBPRGKRZSA-N
MW331.28 g/mol
LogP2.45
Rot. Bonds6

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

(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 119322093) has the molecular formula C13H19BrN2OS and a molecular weight of 331.28 g/mol. Its IUPAC name is (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID119322093
Molecular FormulaC13H19BrN2OS
Molecular Weight331.28 g/mol
Exact Mass330.04
IUPAC Name(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCC[C@H](N)C(=O)NCc1ccc(Br)cc1C
InChIInChI=1S/C13H19BrN2OS/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)/t12-/m0/s1
InChIKeyMVEALBXRIWTAHZ-LBPRGKRZSA-N
XLogP2.45
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.45
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;hydrochloride
CID 119322092
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide
CID 119781006
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylpentanamide;hydrochloride
CID 119781005
(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-[[(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-butan-2-yloxy-4-methylphenyl)methyl]-4-methylsulfanylbutanamide
CID 119339563
2-amino-N-[(2,4-dimethylphenyl)methyl]pentanamide;hydrochloride
CID 119285242
(2S)-2-amino-N-(6-bromonaphthalen-2-yl)-4-methylsulfanylbutanamide
CID 81259945
2-amino-N-[(4-bromo-2-chlorophenyl)methyl]pentanamide;hydrochloride
CID 119306106

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide (CID 119322093) is (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide is CSCC[C@H](N)C(=O)NCc1ccc(Br)cc1C.
What is the InChIKey of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is MVEALBXRIWTAHZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19BrN2OS/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)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide?
(2S)-2-amino-N-[(4-bromo-2-methylphenyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 331.28 g/mol, XLogP of 2.45, 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 is sourced from PubChem (CID 119322093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).