2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid

C12H11ClFNO5 — CID 78910306

IUPAC2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H11ClFNO5/c13-7-2-1-3-8(14)6(7)4-10(16)15-9(12(19)20)5-11(17)18/h1-3,9H,4-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyPCNOCBFAMCJGKB-UHFFFAOYSA-N
MW303.67 g/mol
LogP1.07
Rot. Bonds6

About 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid

2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid (PubChem CID 78910306) has the molecular formula C12H11ClFNO5 and a molecular weight of 303.67 g/mol. Its IUPAC name is 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
PubChem CID78910306
Molecular FormulaC12H11ClFNO5
Molecular Weight303.67 g/mol
Exact Mass303.03
IUPAC Name2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
SMILESO=C(O)CC(NC(=O)Cc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C12H11ClFNO5/c13-7-2-1-3-8(14)6(7)4-10(16)15-9(12(19)20)5-11(17)18/h1-3,9H,4-5H2,(H,15,16)(H,17,18)(H,19,20)
InChIKeyPCNOCBFAMCJGKB-UHFFFAOYSA-N
XLogP1.07
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic 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-chloro-6-fluorophenyl)methylamino]butanedioic acid
CID 82364517
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467796
4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 81063329
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
2-(2-chloro-6-fluorophenyl)-N-[(1R)-1-phenylethyl]acetamide
CID 839132
(2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 107822798
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-ethylpropanamide
CID 8750460
(2R)-2-[[2-(2,6-difluorophenyl)acetyl]amino]pentanoic acid
CID 107562809
N-[(2S)-1-aminopropan-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide;hydrochloride
CID 120505968
2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2575382
2-(2-chloro-6-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2575385
5-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-2-methylpentanoic acid
CID 104682499

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid?
The IUPAC name of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid (CID 78910306) is 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid.
What is the SMILES notation for 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid?
The canonical SMILES for 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid is O=C(O)CC(NC(=O)Cc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid?
The InChIKey is PCNOCBFAMCJGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFNO5/c13-7-2-1-3-8(14)6(7)4-10(16)15-9(12(19)20)5-11(17)18/h1-3,9H,4-5H2,(H,15,16)(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid?
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid has a molecular weight of 303.67 g/mol, XLogP of 1.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid is sourced from PubChem (CID 78910306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).