2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid

C10H11FN2O3 — CID 78973510

IUPAC2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
SMILESC[C@@H](N)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H11FN2O3/c1-5(12)9(14)13-8-4-6(11)2-3-7(8)10(15)16/h2-5H,12H2,1H3,(H,13,14)(H,15,16)/t5-/m1/s1
InChIKeyRCUOTKUUGGKWQW-RXMQYKEDSA-N
MW226.21 g/mol
LogP0.81
Rot. Bonds3

About 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid

2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid (PubChem CID 78973510) has the molecular formula C10H11FN2O3 and a molecular weight of 226.21 g/mol. Its IUPAC name is 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
PubChem CID78973510
Molecular FormulaC10H11FN2O3
Molecular Weight226.21 g/mol
Exact Mass226.08
IUPAC Name2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
SMILESC[C@@H](N)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C10H11FN2O3/c1-5(12)9(14)13-8-4-6(11)2-3-7(8)10(15)16/h2-5H,12H2,1H3,(H,13,14)(H,15,16)/t5-/m1/s1
InChIKeyRCUOTKUUGGKWQW-RXMQYKEDSA-N
XLogP0.81
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
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-amino-3-methylbutanoyl)amino]-4-fluorobenzoic acid
CID 61158299
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
CID 61158303
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 104829407
2-amino-N-[5-fluoro-2-(propan-2-ylamino)phenyl]propanamide;dihydrochloride
CID 119856686
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
4-fluoro-2-[(5-fluoro-2-methylbenzoyl)amino]benzoic acid
CID 62033554
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid (CID 78973510) is 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid is C[C@@H](N)C(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid?
The InChIKey is RCUOTKUUGGKWQW-RXMQYKEDSA-N. The full InChI is InChI=1S/C10H11FN2O3/c1-5(12)9(14)13-8-4-6(11)2-3-7(8)10(15)16/h2-5H,12H2,1H3,(H,13,14)(H,15,16)/t5-/m1/s1.
What are the key properties of 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid?
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid has a molecular weight of 226.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 78973510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).