methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate

C15H20BrNO3S — CID 43423729

IUPACmethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CSc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H20BrNO3S/c1-4-9-15(2,14(19)20-3)17-13(18)10-21-12-7-5-11(16)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeySGSTXOWGBAMCFA-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.39
Rot. Bonds7

About methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate

methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate (PubChem CID 43423729) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate
PubChem CID43423729
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Namemethyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate
SMILESCCCC(C)(NC(=O)CSc1ccc(Br)cc1)C(=O)OC
InChIInChI=1S/C15H20BrNO3S/c1-4-9-15(2,14(19)20-3)17-13(18)10-21-12-7-5-11(16)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18)
InChIKeySGSTXOWGBAMCFA-UHFFFAOYSA-N
XLogP3.39
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-methyl-2-[[2-(4-methylphenyl)sulfanylacetyl]amino]pentanoate
CID 43431443
2-(4-bromophenyl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 43390574
methyl 2-[[2-(2-chlorophenyl)sulfanylacetyl]amino]-2-methylpentanoate
CID 43423735
methyl 2-[(5-bromo-2-hydroxybenzoyl)amino]-2-methylpentanoate
CID 112822198
methyl 2-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate
CID 43431441
methyl 2-[(3,5-dibromobenzoyl)amino]-2-methylpentanoate
CID 107973836
methyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoate
CID 30875855
2-(4-bromophenyl)sulfanyl-N-[(2R)-2-cyano-3-methylbutan-2-yl]acetamide
CID 2669494
2-(4-bromophenyl)sulfanyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)acetamide
CID 103712702
ethane;methyl 2-(4-bromophenyl)sulfanylacetate
CID 143770591
methyl 2-[[2-(4-chlorophenyl)acetyl]amino]-2-methylpentanoate
CID 43423685
methyl 2-[(3-amino-3-phenylpropanoyl)amino]-2-methylpentanoate
CID 119950043

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The IUPAC name of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate (CID 43423729) is methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The canonical SMILES for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate is CCCC(C)(NC(=O)CSc1ccc(Br)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
The InChIKey is SGSTXOWGBAMCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c1-4-9-15(2,14(19)20-3)17-13(18)10-21-12-7-5-11(16)6-8-12/h5-8H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate?
methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate has a molecular weight of 374.30 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-bromophenyl)sulfanylacetyl]amino]-2-methylpentanoate is sourced from PubChem (CID 43423729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).