2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid

C13H15FN2O4 — CID 43387751

IUPAC2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CNC(=O)c1ccccc1F)C(=O)O
InChIInChI=1S/C13H15FN2O4/c1-2-10(13(19)20)16-11(17)7-15-12(18)8-5-3-4-6-9(8)14/h3-6,10H,2,7H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKNVHWSDIEFGKHF-UHFFFAOYSA-N
MW282.27 g/mol
LogP0.53
Rot. Bonds6

About 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid

2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid (PubChem CID 43387751) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid
PubChem CID43387751
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CNC(=O)c1ccccc1F)C(=O)O
InChIInChI=1S/C13H15FN2O4/c1-2-10(13(19)20)16-11(17)7-15-12(18)8-5-3-4-6-9(8)14/h3-6,10H,2,7H2,1H3,(H,15,18)(H,16,17)(H,19,20)
InChIKeyKNVHWSDIEFGKHF-UHFFFAOYSA-N
XLogP0.53
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-hydroxypropanoic acid
CID 61153204
2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-methoxypropanoic acid
CID 81085011
2-fluoro-N-[2-[[(2S)-1-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 104981439
methyl (2R)-2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-hydroxypropanoate
CID 9277655
N-[2-(1,1-diphenylpropan-2-ylamino)-2-oxoethyl]-2-fluorobenzamide
CID 42959561
2-fluoro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 9163327
2-fluoro-N-[2-(2-methylpropylamino)-2-oxoethyl]benzamide
CID 40623473
3-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-2-methoxypropanoic acid
CID 106108103
2-fluoro-N-[2-(methoxyamino)-2-oxoethyl]benzamide
CID 60717185
2-fluoro-N-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]benzamide
CID 61247074
methyl (3R)-3-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 40856393
2-fluoro-N-[2-oxo-2-[2-(2-phenylacetyl)hydrazinyl]ethyl]benzamide
CID 24637562

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid (CID 43387751) is 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid is CCC(NC(=O)CNC(=O)c1ccccc1F)C(=O)O.
What is the InChIKey of 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid?
The InChIKey is KNVHWSDIEFGKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c1-2-10(13(19)20)16-11(17)7-15-12(18)8-5-3-4-6-9(8)14/h3-6,10H,2,7H2,1H3,(H,15,18)(H,16,17)(H,19,20).
What are the key properties of 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid?
2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid has a molecular weight of 282.27 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-fluorobenzoyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 43387751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).