3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid

C13H17FN2O3 — CID 79810234

IUPAC3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
SMILESCCC(N)(CC)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-3-13(15,4-2)12(19)16-10-7-8(11(17)18)5-6-9(10)14/h5-7H,3-4,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyJFFCMOCMSXKOQA-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.98
Rot. Bonds5

About 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid

3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid (PubChem CID 79810234) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
PubChem CID79810234
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
SMILESCCC(N)(CC)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-3-13(15,4-2)12(19)16-10-7-8(11(17)18)5-6-9(10)14/h5-7H,3-4,15H2,1-2H3,(H,16,19)(H,17,18)
InChIKeyJFFCMOCMSXKOQA-UHFFFAOYSA-N
XLogP1.98
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 79814613
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
CID 79810418
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120688320
3-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzamide
CID 115431791
3-[[ethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196363
3-[3-(ethylamino)propanoylamino]-4-fluorobenzoic acid
CID 62833957
3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
CID 65225321
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid (CID 79810234) is 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid is CCC(N)(CC)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid?
The InChIKey is JFFCMOCMSXKOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-13(15,4-2)12(19)16-10-7-8(11(17)18)5-6-9(10)14/h5-7H,3-4,15H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid?
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 79810234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).