2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid

C12H15FN2O3 — CID 54989181

IUPAC2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid
SMILESCC(C)N(CC(N)=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(2)15(6-11(14)16)10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyQNZGLPPMYVXQQP-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.22
Rot. Bonds5

About 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid

2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid (PubChem CID 54989181) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid
PubChem CID54989181
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid
SMILESCC(C)N(CC(N)=O)c1ccc(F)cc1C(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(2)15(6-11(14)16)10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyQNZGLPPMYVXQQP-UHFFFAOYSA-N
XLogP1.22
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-carbamothioyl-4-fluoro-N-propan-2-ylanilino)acetamide
CID 63674904
5-fluoro-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 55010527
4-[(2-amino-2-oxoethyl)-propan-2-ylamino]pyridine-3-carboxylic acid
CID 81244428
2-[4-fluoro-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylanilino]acetamide
CID 63071874
2-[butan-2-yl(2-methoxyethyl)amino]-5-fluorobenzoic acid
CID 55000117
methyl 5-amino-2-[(2-amino-2-oxoethyl)-propan-2-ylamino]benzoate
CID 54987497
2-[ethyl(ethylsulfonyl)amino]-5-fluorobenzoic acid
CID 165485905
2-(2-carbamothioyl-4-fluoro-N-methylanilino)acetamide
CID 63672665
2-(4-cyano-2,3-difluoro-N-propan-2-ylanilino)acetamide
CID 107933584
5-fluoro-2-[piperidin-4-ylmethyl(propan-2-yl)amino]benzamide
CID 79704767
5-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzoic acid
CID 63537680
2-[4-(ethylaminomethyl)-2-methyl-N-propan-2-ylanilino]acetamide
CID 55040171

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid?
The IUPAC name of 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid (CID 54989181) is 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid is CC(C)N(CC(N)=O)c1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid?
The InChIKey is QNZGLPPMYVXQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(2)15(6-11(14)16)10-4-3-8(13)5-9(10)12(17)18/h3-5,7H,6H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid?
2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-2-oxoethyl)-propan-2-ylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 54989181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).