2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid

C13H15FN2O4S — CID 119171529

IUPAC2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C13H15FN2O4S/c1-8(13(20)15-6-12(18)19)21-7-11(17)16-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyFKANGWIRDKLBEL-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.09
Rot. Bonds7

About 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid

2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid (PubChem CID 119171529) has the molecular formula C13H15FN2O4S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
PubChem CID119171529
Molecular FormulaC13H15FN2O4S
Molecular Weight314.34 g/mol
Exact Mass314.07
IUPAC Name2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
SMILESCC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C13H15FN2O4S/c1-8(13(20)15-6-12(18)19)21-7-11(17)16-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyFKANGWIRDKLBEL-UHFFFAOYSA-N
XLogP1.09
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid
CID 119350440
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]butanoic acid
CID 82032997
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[4-(propanoylamino)phenyl]propanamide
CID 55787973
(2S)-N-(4-bromophenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 7730383
(2R)-N-[(4-chlorophenyl)methyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8008968
(2S)-N-(4-tert-butylphenyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 8779811
N-(2-amino-2-phenylethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide;hydrochloride
CID 119529197
N-(4-fluorophenyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylpropanamide
CID 4062248
(2R)-2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]-4-methylpentanoic acid
CID 119364211
N-[2-(diethylamino)-2-phenylethyl]-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanamide
CID 55336212
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-(4-phenylbutan-2-yl)propanamide
CID 51157929
(2S)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 40626081

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid?
The IUPAC name of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid (CID 119171529) is 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid?
The canonical SMILES for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid is CC(SCC(=O)Nc1ccc(F)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid?
The InChIKey is FKANGWIRDKLBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4S/c1-8(13(20)15-6-12(18)19)21-7-11(17)16-10-4-2-9(14)3-5-10/h2-5,8H,6-7H2,1H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid?
2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid has a molecular weight of 314.34 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylpropanoylamino]acetic acid is sourced from PubChem (CID 119171529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).