2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid

C13H16BrNO4S — CID 43357537

IUPAC2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(SCC(=O)NC(CO)C(=O)O)c(C)cc1Br
InChIInChI=1S/C13H16BrNO4S/c1-7-4-11(8(2)3-9(7)14)20-6-12(17)15-10(5-16)13(18)19/h3-4,10,16H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyBBXCGOFXBBTTKO-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.72
Rot. Bonds6

About 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid

2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid (PubChem CID 43357537) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
PubChem CID43357537
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(SCC(=O)NC(CO)C(=O)O)c(C)cc1Br
InChIInChI=1S/C13H16BrNO4S/c1-7-4-11(8(2)3-9(7)14)20-6-12(17)15-10(5-16)13(18)19/h3-4,10,16H,5-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyBBXCGOFXBBTTKO-UHFFFAOYSA-N
XLogP1.72
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.25
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid
CID 61153514
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(1-hydroxypropan-2-yl)acetamide
CID 43418672
N-[(2S)-1-aminopropan-2-yl]-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 120506834
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-N-propan-2-ylacetamide
CID 27743350
2-[[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]methyl]butanoic acid
CID 65219184
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(4-hydroxy-1-methoxybutan-2-yl)acetamide
CID 103799287
N-(4-acetamidophenyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 26499660
2-(4-bromo-2,5-dimethylphenyl)sulfanyl-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115701663
1-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclobutane-1-carboxylic acid
CID 81163998
N-(3-aminobutyl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylacetamide
CID 119496004
N-[2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]ethyl]benzamide
CID 38202282
trans-(1R,3R)-3-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 99774631

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid (CID 43357537) is 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid is Cc1cc(SCC(=O)NC(CO)C(=O)O)c(C)cc1Br.
What is the InChIKey of 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid?
The InChIKey is BBXCGOFXBBTTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-7-4-11(8(2)3-9(7)14)20-6-12(17)15-10(5-16)13(18)19/h3-4,10,16H,5-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid?
2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 362.25 g/mol, XLogP of 1.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2,5-dimethylphenyl)sulfanylacetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 43357537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).