2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid

C12H15FN2O3 — CID 103871049

IUPAC2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H15FN2O3/c1-3-10(12(17)18)15(2)11(16)8-5-4-7(14)6-9(8)13/h4-6,10H,3,14H2,1-2H3,(H,17,18)
InChIKeyQBVFBIZBCSCGKU-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.34
Rot. Bonds4

About 2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid

2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid (PubChem CID 103871049) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
PubChem CID103871049
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
SMILESCCC(C(=O)O)N(C)C(=O)c1ccc(N)cc1F
InChIInChI=1S/C12H15FN2O3/c1-3-10(12(17)18)15(2)11(16)8-5-4-7(14)6-9(8)13/h4-6,10H,3,14H2,1-2H3,(H,17,18)
InChIKeyQBVFBIZBCSCGKU-UHFFFAOYSA-N
XLogP1.34
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.34
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-[(5-amino-2-bromobenzoyl)-methylamino]butanoic acid
CID 115297308
2-[methyl-(2,3,4-trifluorobenzoyl)amino]butanoic acid
CID 79749348
2-[(2-bromo-4-chlorobenzoyl)-methylamino]butanoic acid
CID 107986601
2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid
CID 107794261
2-[methyl-(2,4,6-trifluorobenzoyl)amino]butanoic acid
CID 65101524
2-(4-amino-2-fluorobenzoyl)oxybutanoic acid
CID 64661191
2-[(4-amino-2-fluorobenzoyl)-(carboxymethyl)amino]acetic acid
CID 107794503
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
2,4-diamino-N-methyl-N-pentan-3-ylbenzamide
CID 61093478
2-[(4-amino-2-fluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 103869280
N-butan-2-yl-2-fluoro-N,4-dimethylbenzamide
CID 79778554
2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid
CID 107794622

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid?
The IUPAC name of 2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid (CID 103871049) is 2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid.
What is the SMILES notation for 2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid?
The canonical SMILES for 2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid is CCC(C(=O)O)N(C)C(=O)c1ccc(N)cc1F.
What is the InChIKey of 2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid?
The InChIKey is QBVFBIZBCSCGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-3-10(12(17)18)15(2)11(16)8-5-4-7(14)6-9(8)13/h4-6,10H,3,14H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid?
2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.34, 4 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)-methylamino]butanoic acid is sourced from PubChem (CID 103871049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).