3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid

C13H16BrNO4S — CID 66172149

IUPAC3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(Br)ccc1SCC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-8-5-9(14)3-4-10(8)20-6-11(16)15-7-13(2,19)12(17)18/h3-5,19H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyURJRDMQMIUFAAH-UHFFFAOYSA-N
MW362.25 g/mol
LogP1.80
Rot. Bonds6

About 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid

3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 66172149) has the molecular formula C13H16BrNO4S and a molecular weight of 362.25 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
PubChem CID66172149
Molecular FormulaC13H16BrNO4S
Molecular Weight362.25 g/mol
Exact Mass361.00
IUPAC Name3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
SMILESCc1cc(Br)ccc1SCC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C13H16BrNO4S/c1-8-5-9(14)3-4-10(8)20-6-11(16)15-7-13(2,19)12(17)18/h3-5,19H,6-7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyURJRDMQMIUFAAH-UHFFFAOYSA-N
XLogP1.80
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 ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
5-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62031936
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylprop-2-enyl)acetamide
CID 114618268
3-(5-bromo-2-methylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643996
3-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 66172991
4-amino-2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-4-oxobutanoic acid
CID 43240165
2-(4-bromo-2-methylphenyl)sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 2119755
1-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-3-tert-butylthiourea
CID 9425519
2-(4-bromo-2-methylphenyl)sulfanyl-N-(2-methylphenyl)acetamide
CID 9342244
2-(4-bromo-2-methylphenyl)sulfanyl-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]acetamide
CID 114751104
1-benzyl-3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]thiourea
CID 4040228
3-(4-bromo-2,6-dimethylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643845

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid (CID 66172149) is 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid is Cc1cc(Br)ccc1SCC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is URJRDMQMIUFAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO4S/c1-8-5-9(14)3-4-10(8)20-6-11(16)15-7-13(2,19)12(17)18/h3-5,19H,6-7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid?
3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 362.25 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66172149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).