2-(3-aminopropanoylamino)-4-fluorobenzoic acid

C10H11FN2O3 — CID 61157930

IUPAC2-(3-aminopropanoylamino)-4-fluorobenzoic acid
SMILESNCCC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H11FN2O3/c11-6-1-2-7(10(15)16)8(5-6)13-9(14)3-4-12/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)
InChIKeyWJNAUXULBJKZJT-UHFFFAOYSA-N
MW226.21 g/mol
LogP0.81
Rot. Bonds4

About 2-(3-aminopropanoylamino)-4-fluorobenzoic acid

2-(3-aminopropanoylamino)-4-fluorobenzoic acid (PubChem CID 61157930) has the molecular formula C10H11FN2O3 and a molecular weight of 226.21 g/mol. Its IUPAC name is 2-(3-aminopropanoylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-aminopropanoylamino)-4-fluorobenzoic acid
PubChem CID61157930
Molecular FormulaC10H11FN2O3
Molecular Weight226.21 g/mol
Exact Mass226.08
IUPAC Name2-(3-aminopropanoylamino)-4-fluorobenzoic acid
SMILESNCCC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H11FN2O3/c11-6-1-2-7(10(15)16)8(5-6)13-9(14)3-4-12/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)
InChIKeyWJNAUXULBJKZJT-UHFFFAOYSA-N
XLogP0.81
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
CID 18929235
3-amino-N-[5-fluoro-2-[(2-phenylacetyl)amino]phenyl]propanamide
CID 92944450
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
2-(4-ethoxybutanoylamino)-4-fluorobenzoic acid
CID 78980396
2-[(2-cyclopropylacetyl)amino]-4-fluorobenzoic acid
CID 43358568
4-fluoro-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 28934222
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031
2-(3-aminopropanoylamino)-5-hydroxybenzoic acid
CID 61405791
N-[2-(3-aminopropanoylamino)-4-fluorophenyl]-2,2-dimethylpropanamide
CID 82034298
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
CID 115432269
4-fluoro-2-[[2-(2-methoxyethoxy)acetyl]amino]benzoic acid
CID 43358600
2-[(4-amino-4-oxobutyl)carbamoylamino]-4-fluorobenzoic acid
CID 61205129

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoylamino)-4-fluorobenzoic acid?
The IUPAC name of 2-(3-aminopropanoylamino)-4-fluorobenzoic acid (CID 61157930) is 2-(3-aminopropanoylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(3-aminopropanoylamino)-4-fluorobenzoic acid?
The canonical SMILES for 2-(3-aminopropanoylamino)-4-fluorobenzoic acid is NCCC(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-(3-aminopropanoylamino)-4-fluorobenzoic acid?
The InChIKey is WJNAUXULBJKZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2O3/c11-6-1-2-7(10(15)16)8(5-6)13-9(14)3-4-12/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-(3-aminopropanoylamino)-4-fluorobenzoic acid?
2-(3-aminopropanoylamino)-4-fluorobenzoic acid has a molecular weight of 226.21 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 61157930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).