2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid

C12H13FN2O4S — CID 107434105

IUPAC2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O4S/c13-8-1-3-9(4-2-8)20-7-11(17)15(5-10(14)16)6-12(18)19/h1-4H,5-7H2,(H2,14,16)(H,18,19)
InChIKeyUMENRYKQWQIAJN-UHFFFAOYSA-N
MW300.31 g/mol
LogP0.32
Rot. Bonds7

About 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid

2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid (PubChem CID 107434105) has the molecular formula C12H13FN2O4S and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
PubChem CID107434105
Molecular FormulaC12H13FN2O4S
Molecular Weight300.31 g/mol
Exact Mass300.06
IUPAC Name2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid
SMILESNC(=O)CN(CC(=O)O)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C12H13FN2O4S/c13-8-1-3-9(4-2-8)20-7-11(17)15(5-10(14)16)6-12(18)19/h1-4H,5-7H2,(H2,14,16)(H,18,19)
InChIKeyUMENRYKQWQIAJN-UHFFFAOYSA-N
XLogP0.32
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid (CID 107434105) is 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid is NC(=O)CN(CC(=O)O)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid?
The InChIKey is UMENRYKQWQIAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4S/c13-8-1-3-9(4-2-8)20-7-11(17)15(5-10(14)16)6-12(18)19/h1-4H,5-7H2,(H2,14,16)(H,18,19).
What are the key properties of 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid?
2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid has a molecular weight of 300.31 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-[2-(4-fluorophenyl)sulfanylacetyl]amino]acetic acid is sourced from PubChem (CID 107434105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).