3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid

C13H17FN2O3 — CID 55158896

IUPAC3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-3-16(7-8(2)13(18)19)12(17)9-4-5-11(15)10(14)6-9/h4-6,8H,3,7,15H2,1-2H3,(H,18,19)
InChIKeyIGGWRHWADFZTJO-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.59
Rot. Bonds5

About 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid

3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 55158896) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
PubChem CID55158896
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-3-16(7-8(2)13(18)19)12(17)9-4-5-11(15)10(14)6-9/h4-6,8H,3,7,15H2,1-2H3,(H,18,19)
InChIKeyIGGWRHWADFZTJO-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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

4-amino-3-fluoro-N,N-bis(2-methylpropyl)benzamide
CID 62680023
3-[benzoyl(ethyl)amino]-2-methylpropanoic acid
CID 62827364
4-amino-N-(cyclopropylmethyl)-N-ethyl-3-fluorobenzamide
CID 63956728
3-[ethyl-(2-methylpyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 106752591
3-[ethyl-(2-oxo-1,3-dihydroindole-5-carbonyl)amino]-2-methylpropanoic acid
CID 102710709
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-bromo-N-ethyl-4-fluorobenzamide
CID 107951184
3-[ethyl-(6-methylpyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 62826642
N,N-diethyl-3-fluoro-4-propan-2-ylbenzamide
CID 167035620
4-amino-N-[2-(dimethylamino)ethyl]-3-fluoro-N-methylbenzamide
CID 55228481
3-[(4-fluorobenzoyl)-(2-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82324892
4-amino-3-fluoro-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 62678688
[2-(diethylamino)-2-oxoethyl] 4-amino-3-fluorobenzoate
CID 55102737

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid (CID 55158896) is 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is IGGWRHWADFZTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-16(7-8(2)13(18)19)12(17)9-4-5-11(15)10(14)6-9/h4-6,8H,3,7,15H2,1-2H3,(H,18,19).
What are the key properties of 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid?
3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55158896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).