2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

C11H12BrFN2O3S — CID 43385246

IUPAC2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C11H12BrFN2O3S/c12-6-1-2-9(7(13)3-6)15-10(16)5-19-4-8(14)11(17)18/h1-3,8H,4-5,14H2,(H,15,16)(H,17,18)
InChIKeyUJMQPNVORPDALR-UHFFFAOYSA-N
MW351.20 g/mol
LogP1.67
Rot. Bonds6

About 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid

2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43385246) has the molecular formula C11H12BrFN2O3S and a molecular weight of 351.20 g/mol. Its IUPAC name is 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43385246
Molecular FormulaC11H12BrFN2O3S
Molecular Weight351.20 g/mol
Exact Mass349.97
IUPAC Name2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid
SMILESNC(CSCC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIInChI=1S/C11H12BrFN2O3S/c12-6-1-2-9(7(13)3-6)15-10(16)5-19-4-8(14)11(17)18/h1-3,8H,4-5,14H2,(H,15,16)(H,17,18)
InChIKeyUJMQPNVORPDALR-UHFFFAOYSA-N
XLogP1.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid (CID 43385246) is 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is NC(CSCC(=O)Nc1ccc(Br)cc1F)C(=O)O.
What is the InChIKey of 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is UJMQPNVORPDALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O3S/c12-6-1-2-9(7(13)3-6)15-10(16)5-19-4-8(14)11(17)18/h1-3,8H,4-5,14H2,(H,15,16)(H,17,18).
What are the key properties of 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid?
2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 351.20 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43385246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).