2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid

C14H18BrNO3S — CID 119197832

IUPAC2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
SMILESCC(C)(C)SCC(=O)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3S/c1-14(2,3)20-8-11(17)16-12(13(18)19)9-4-6-10(15)7-5-9/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDZTXVEZJYHPZKY-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.22
Rot. Bonds5

About 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid

2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid (PubChem CID 119197832) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
PubChem CID119197832
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid
SMILESCC(C)(C)SCC(=O)NC(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C14H18BrNO3S/c1-14(2,3)20-8-11(17)16-12(13(18)19)9-4-6-10(15)7-5-9/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyDZTXVEZJYHPZKY-UHFFFAOYSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-tert-butylsulfanylacetyl)amino]-2-naphthalen-2-ylacetic acid
CID 120543464
2-(4-bromophenyl)-2-(3-methylbutanoylamino)acetic acid
CID 82095243
methyl 3-(4-bromophenyl)-3-[(2-tert-butylsulfanylacetyl)amino]propanoate
CID 134015857
2-(4-bromophenyl)-2-[[5-(ethylamino)-5-oxopentanoyl]amino]acetic acid
CID 119197902
2-(4-bromophenyl)-2-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]acetic acid
CID 119197817
2-(4-bromophenyl)-2-[(2-butoxyacetyl)amino]acetic acid
CID 119197860
2-[(2-tert-butylsulfanylacetyl)amino]butanoic acid
CID 43469570
2-(4-bromophenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 119197859
2-tert-butylsulfanyl-N-propan-2-ylacetamide
CID 126656909
methyl 2-(4-bromophenyl)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]acetate
CID 47085619
2-[[2-(carboxymethylsulfanyl)acetyl]amino]-2-phenylacetic acid
CID 104569833
2-[[2-(tert-butylamino)acetyl]amino]-2-phenylacetic acid
CID 79256949

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid?
The IUPAC name of 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid (CID 119197832) is 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid.
What is the SMILES notation for 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid?
The canonical SMILES for 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid is CC(C)(C)SCC(=O)NC(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid?
The InChIKey is DZTXVEZJYHPZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-14(2,3)20-8-11(17)16-12(13(18)19)9-4-6-10(15)7-5-9/h4-7,12H,8H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid?
2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid has a molecular weight of 360.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-[(2-tert-butylsulfanylacetyl)amino]acetic acid is sourced from PubChem (CID 119197832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).