2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid

C13H17FN2O3 — CID 60838270

IUPAC2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN2O3/c1-9(2)16(8-13(18)19)7-12(17)15-11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyOGXRAWYCNPWYKO-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.56
Rot. Bonds6

About 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid

2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid (PubChem CID 60838270) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
PubChem CID60838270
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C13H17FN2O3/c1-9(2)16(8-13(18)19)7-12(17)15-11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,18,19)
InChIKeyOGXRAWYCNPWYKO-UHFFFAOYSA-N
XLogP1.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-aminoethyl(propan-2-yl)amino]-N-(3-fluorophenyl)acetamide
CID 61351246
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetic acid
CID 14802232
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838290
methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]-propan-2-ylamino]acetate
CID 62026089
2-[(2-amino-2-oxoethyl)-[2-(3-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 107440293
N-(3-fluorophenyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 9049384
(2S)-2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylpropanamide
CID 2658720
2-[benzyl-[(1S)-1-cyclopropylethyl]amino]-N-(3-fluorophenyl)acetamide
CID 31996146
2-[[2-(3-fluoroanilino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262697
N-(3-fluorophenyl)-2-[[(1R)-1-(4-fluorophenyl)ethyl]-methylamino]acetamide
CID 8846327
3-amino-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylbutanamide
CID 119683514
N-(3-fluorophenyl)-2-[methyl-[2-(3-methylanilino)-2-oxoethyl]amino]acetamide
CID 2658590

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid (CID 60838270) is 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
The InChIKey is OGXRAWYCNPWYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-9(2)16(8-13(18)19)7-12(17)15-11-5-3-4-10(14)6-11/h3-6,9H,7-8H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid?
2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid has a molecular weight of 268.29 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60838270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).