2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid

C15H20BrNO3S — CID 65219184

IUPAC2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)CSc1cc(C)c(Br)cc1C)C(=O)O
InChIInChI=1S/C15H20BrNO3S/c1-4-11(15(19)20)7-17-14(18)8-21-13-6-9(2)12(16)5-10(13)3/h5-6,11H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPPHFKYRCFUZLHE-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.39
Rot. Bonds7

About 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid

2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid (PubChem CID 65219184) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
PubChem CID65219184
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
SMILESCCC(CNC(=O)CSc1cc(C)c(Br)cc1C)C(=O)O
InChIInChI=1S/C15H20BrNO3S/c1-4-11(15(19)20)7-17-14(18)8-21-13-6-9(2)12(16)5-10(13)3/h5-6,11H,4,7-8H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyPPHFKYRCFUZLHE-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
(2S)-2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61153514
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 43357537
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 38202282
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(3-methoxypropyl)acetamide
CID 78784613
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 51162015
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81163998

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid?
The IUPAC name of 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid (CID 65219184) is 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid.
What is the SMILES notation for 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid?
The canonical SMILES for 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid is CCC(CNC(=O)CSc1cc(C)c(Br)cc1C)C(=O)O.
What is the InChIKey of 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid?
The InChIKey is PPHFKYRCFUZLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-4-11(15(19)20)7-17-14(18)8-21-13-6-9(2)12(16)5-10(13)3/h5-6,11H,4,7-8H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid?
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid has a molecular weight of 374.30 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65219184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).