2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid

C12H13FN2O4 — CID 43359616

IUPAC2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid
SMILESCC(=O)N(C)CC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13FN2O4/c1-7(16)15(2)6-11(17)14-10-4-3-8(13)5-9(10)12(18)19/h3-5H,6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyVXMWESNKPWGSEV-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.94
Rot. Bonds4

About 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid

2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid (PubChem CID 43359616) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid
PubChem CID43359616
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid
SMILESCC(=O)N(C)CC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H13FN2O4/c1-7(16)15(2)6-11(17)14-10-4-3-8(13)5-9(10)12(18)19/h3-5H,6H2,1-2H3,(H,14,17)(H,18,19)
InChIKeyVXMWESNKPWGSEV-UHFFFAOYSA-N
XLogP0.94
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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5-fluoro-2-(3-methylsulfanylpropanoylamino)benzoic acid
CID 28779503
5-fluoro-2-[[methyl(pentyl)carbamoyl]amino]benzoic acid
CID 61199857
5-fluoro-2-[[methyl(2-methylsulfonylethyl)carbamoyl]amino]benzoic acid
CID 79846761
2-(N-acetylanilino)-N-(2,4-difluorophenyl)acetamide
CID 113167233
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
2-(N-acetyl-2,4-difluoroanilino)-N-(2,4-difluorophenyl)acetamide
CID 113179083
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
4-[[2-[acetyl(methyl)amino]acetyl]amino]-5-chloro-2-methoxybenzoic acid
CID 43614436
2-(but-2-ynoylamino)-5-fluorobenzoic acid
CID 107986445
2-(N-acetyl-2-methylanilino)-N-(2,4-difluorophenyl)acetamide
CID 113167429

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid (CID 43359616) is 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid is CC(=O)N(C)CC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid?
The InChIKey is VXMWESNKPWGSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-7(16)15(2)6-11(17)14-10-4-3-8(13)5-9(10)12(18)19/h3-5H,6H2,1-2H3,(H,14,17)(H,18,19).
What are the key properties of 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid?
2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid has a molecular weight of 268.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[acetyl(methyl)amino]acetyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 43359616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).