2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid

C14H18BrNO3S — CID 119200304

IUPAC2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCSc1ccccc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-14(2,13(18)19)16(3)12(17)8-9-20-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyAAOMVCGIFAZXHL-UHFFFAOYSA-N
MW360.27 g/mol
LogP3.25
Rot. Bonds6

About 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid

2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid (PubChem CID 119200304) has the molecular formula C14H18BrNO3S and a molecular weight of 360.27 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
PubChem CID119200304
Molecular FormulaC14H18BrNO3S
Molecular Weight360.27 g/mol
Exact Mass359.02
IUPAC Name2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)CCSc1ccccc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C14H18BrNO3S/c1-14(2,13(18)19)16(3)12(17)8-9-20-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,18,19)
InChIKeyAAOMVCGIFAZXHL-UHFFFAOYSA-N
XLogP3.25
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[3-(4-bromophenyl)sulfanylpropanoylamino]-3-methylbutanoic acid
CID 119359984
N-Acetyl-S-(4-bromophenyl)cysteine
CID 151098
S-(2-Bromophenyl)mercapturic acid
CID 163903
S-(3-bromophenyl)mercapturic acid
CID 163904
2-[Ethyl-[2-(4-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62817691
2-[Ethyl-[3-(2-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid
CID 62817711
2-[[2-(4-Fluorophenyl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
CID 62817936
2-[3-(2-Fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
CID 62818493
2-[Ethyl-[3-(4-fluorophenyl)sulfanylpropanoyl]amino]-2-methylpropanoic acid
CID 62819111
2-[3-(3,4-Difluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
CID 62819176
2-[Ethyl-[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methylpropanoic acid
CID 62819292
2-[3-(4-Fluorophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid
CID 62819521

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid (CID 119200304) is 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)CCSc1ccccc1Br)C(C)(C)C(=O)O.
What is the InChIKey of 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is AAOMVCGIFAZXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3S/c1-14(2,13(18)19)16(3)12(17)8-9-20-11-7-5-4-6-10(11)15/h4-7H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid?
2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 360.27 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)sulfanylpropanoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).