2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid

C13H17FN2O3 — CID 54926073

IUPAC2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1ccc(C(N)=O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-3-8(2)16(7-12(17)18)11-5-4-9(13(15)19)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyLUSZFEDPPZDQNV-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.61
Rot. Bonds6

About 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid

2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid (PubChem CID 54926073) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid.

Molecular Properties

Compound Name2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid
PubChem CID54926073
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1ccc(C(N)=O)cc1F
InChIInChI=1S/C13H17FN2O3/c1-3-8(2)16(7-12(17)18)11-5-4-9(13(15)19)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H2,15,19)(H,17,18)
InChIKeyLUSZFEDPPZDQNV-UHFFFAOYSA-N
XLogP1.61
TPSA83.63 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 ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
CID 55007341
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 43658301
2-[(4-carbamoyl-2-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 60839972
4-[butan-2-yl(butyl)amino]-3-fluorobenzenecarbothioamide
CID 63519781
2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
CID 62493291
2-[4-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 55244982
2-(2-bromo-4-carbamoyl-N-ethylanilino)acetic acid
CID 82798099
2-[2-bromo-4-carbamoyl-N-(2-methylpropyl)anilino]acetic acid
CID 82797152
2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
CID 54934226
2-[5-carbamoyl-N-(carboxymethyl)-2-methylanilino]acetic acid
CID 58135370
2-[butan-2-yl-(7-chloroquinolin-4-yl)amino]acetic acid
CID 60840202
4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658169

Frequently Asked Questions

What is the IUPAC name of 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid?
The IUPAC name of 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid (CID 54926073) is 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid.
What is the SMILES notation for 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid?
The canonical SMILES for 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid is CCC(C)N(CC(=O)O)c1ccc(C(N)=O)cc1F.
What is the InChIKey of 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid?
The InChIKey is LUSZFEDPPZDQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-8(2)16(7-12(17)18)11-5-4-9(13(15)19)6-10(11)14/h4-6,8H,3,7H2,1-2H3,(H2,15,19)(H,17,18).
What are the key properties of 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid?
2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid has a molecular weight of 268.29 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid is sourced from PubChem (CID 54926073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).