2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid

C13H17FN2O3 — CID 107794622

IUPAC2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1ccc(N)cc1F
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)16(7-11(17)18)12(19)9-5-4-8(15)6-10(9)14/h4-6H,7,15H2,1-3H3,(H,17,18)
InChIKeyHZZDHANIAMYDQZ-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.73
Rot. Bonds3

About 2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid

2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid (PubChem CID 107794622) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid
PubChem CID107794622
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1ccc(N)cc1F
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)16(7-11(17)18)12(19)9-5-4-8(15)6-10(9)14/h4-6H,7,15H2,1-3H3,(H,17,18)
InChIKeyHZZDHANIAMYDQZ-UHFFFAOYSA-N
XLogP1.73
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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-[(4-amino-2-fluorobenzoyl)-(carboxymethyl)amino]acetic acid
CID 107794503
2-[(4-amino-2-fluorobenzoyl)-butan-2-ylamino]acetic acid
CID 107794261
2-[(4-amino-2-fluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 103869280
4-amino-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65104066
2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
CID 103871049
2-[tert-butyl-(3,5-dimethylbenzoyl)amino]acetic acid
CID 79266405
1-(4-amino-2-fluorophenyl)ethanone
CID 14621110
3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
CID 107794801
4-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 113293421
1-(4-amino-2-fluorophenyl)ethanone;hydrochloride
CID 118817764
4-amino-2-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 83142817
2-[tert-butyl-(2-hydroxy-3,5-diiodobenzoyl)amino]acetic acid
CID 79265847

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid?
The IUPAC name of 2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid (CID 107794622) is 2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid.
What is the SMILES notation for 2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid?
The canonical SMILES for 2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)c1ccc(N)cc1F.
What is the InChIKey of 2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid?
The InChIKey is HZZDHANIAMYDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2,3)16(7-11(17)18)12(19)9-5-4-8(15)6-10(9)14/h4-6H,7,15H2,1-3H3,(H,17,18).
What are the key properties of 2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid?
2-[(4-amino-2-fluorobenzoyl)-tert-butylamino]acetic acid has a molecular weight of 268.29 g/mol, XLogP of 1.73, 3 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)-tert-butylamino]acetic acid is sourced from PubChem (CID 107794622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).