5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid

C12H15FN2O3 — CID 80542603

IUPAC5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
SMILESCC(CCN)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H15FN2O3/c1-7(4-5-14)11(16)15-8-2-3-10(13)9(6-8)12(17)18/h2-3,6-7H,4-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyDSMZVUGWGRXDGH-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.45
Rot. Bonds5

About 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid

5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid (PubChem CID 80542603) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
PubChem CID80542603
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid
SMILESCC(CCN)C(=O)Nc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H15FN2O3/c1-7(4-5-14)11(16)15-8-2-3-10(13)9(6-8)12(17)18/h2-3,6-7H,4-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyDSMZVUGWGRXDGH-UHFFFAOYSA-N
XLogP1.45
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-[(4-amino-2-methylbutanoyl)amino]-2-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

4-amino-N-(3,4-difluorophenyl)-2-methylbutanamide
CID 80542126
5-[(5-amino-2-methylpentanoyl)amino]-2-bromobenzoic acid
CID 112547696
4-amino-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylbutanamide
CID 80542664
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184
4-amino-N-(4-chloro-3-fluorophenyl)-2-methylbutanamide
CID 80543505
4-[(5-amino-2-methylpentanoyl)amino]-2-chlorobenzoic acid
CID 112547679
4-amino-N-(3-fluoro-4-methoxyphenyl)-2-methylbutanamide
CID 80542482
5-[(6-amino-2-methylheptanoyl)amino]-2-fluorobenzamide
CID 65290752
N-(4-acetamidophenyl)-4-amino-2-methylbutanamide
CID 80542104
N-(3-carbamothioyl-4-fluorophenyl)-2-methylbutanamide
CID 55057586
2-fluoro-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 60827611
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
CID 113440983

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid (CID 80542603) is 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid is CC(CCN)C(=O)Nc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid?
The InChIKey is DSMZVUGWGRXDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(4-5-14)11(16)15-8-2-3-10(13)9(6-8)12(17)18/h2-3,6-7H,4-5,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid?
5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-2-methylbutanoyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 80542603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).