2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid

C14H16BrNO3S — CID 119213508

IUPAC2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
SMILESO=C(CCSc1ccccc1Br)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H16BrNO3S/c15-10-3-1-2-4-11(10)20-8-7-12(17)16-13(14(18)19)9-5-6-9/h1-4,9,13H,5-8H2,(H,16,17)(H,18,19)
InChIKeyNQEBBQUDGFXLDW-UHFFFAOYSA-N
MW358.26 g/mol
LogP2.91
Rot. Bonds7

About 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid

2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid (PubChem CID 119213508) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid.

Molecular Properties

Compound Name2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
PubChem CID119213508
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid
SMILESO=C(CCSc1ccccc1Br)NC(C(=O)O)C1CC1
InChIInChI=1S/C14H16BrNO3S/c15-10-3-1-2-4-11(10)20-8-7-12(17)16-13(14(18)19)9-5-6-9/h1-4,9,13H,5-8H2,(H,16,17)(H,18,19)
InChIKeyNQEBBQUDGFXLDW-UHFFFAOYSA-N
XLogP2.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid?
The IUPAC name of 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid (CID 119213508) is 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid.
What is the SMILES notation for 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid?
The canonical SMILES for 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid is O=C(CCSc1ccccc1Br)NC(C(=O)O)C1CC1.
What is the InChIKey of 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid?
The InChIKey is NQEBBQUDGFXLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c15-10-3-1-2-4-11(10)20-8-7-12(17)16-13(14(18)19)9-5-6-9/h1-4,9,13H,5-8H2,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid?
2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid has a molecular weight of 358.26 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromophenyl)sulfanylpropanoylamino]-2-cyclopropylacetic acid is sourced from PubChem (CID 119213508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).