2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid

C13H17FN2O3 — CID 107794261

IUPAC2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(N)cc1F
InChIInChI=1S/C13H17FN2O3/c1-3-8(2)16(7-12(17)18)13(19)10-5-4-9(15)6-11(10)14/h4-6,8H,3,7,15H2,1-2H3,(H,17,18)
InChIKeyZQAVAVJRQVYJMC-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.73
Rot. Bonds5

About 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid

2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid (PubChem CID 107794261) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid
PubChem CID107794261
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccc(N)cc1F
InChIInChI=1S/C13H17FN2O3/c1-3-8(2)16(7-12(17)18)13(19)10-5-4-9(15)6-11(10)14/h4-6,8H,3,7,15H2,1-2H3,(H,17,18)
InChIKeyZQAVAVJRQVYJMC-UHFFFAOYSA-N
XLogP1.73
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[butan-2-yl-(2,4-difluorobenzoyl)amino]acetic acid
CID 54925865
2-[(4-amino-2-fluorobenzoyl)-(carboxymethyl)amino]acetic acid
CID 107794503
2-[(4-amino-2-fluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 103869280
2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
CID 107937793
2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid
CID 107794622
2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
CID 103871049
2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
CID 114367924
4-bromo-N-butan-2-yl-N-ethyl-2-fluorobenzamide
CID 43274768
2-[butan-2-yl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 60828869
2-[butan-2-yl-(2-chloro-5-hydroxybenzoyl)amino]acetic acid
CID 106500217
2-[butan-2-yl-[2-(trifluoromethyl)benzoyl]amino]acetic acid
CID 60827561
N-butan-2-yl-N-butyl-2-fluoro-4-methylbenzamide
CID 79778285

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid (CID 107794261) is 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccc(N)cc1F.
What is the InChIKey of 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid?
The InChIKey is ZQAVAVJRQVYJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-8(2)16(7-12(17)18)13(19)10-5-4-9(15)6-11(10)14/h4-6,8H,3,7,15H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid?
2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid has a molecular weight of 268.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid is sourced from PubChem (CID 107794261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).