3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid

C12H13Cl2NO3 — CID 43092444

IUPAC3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-7(5-12(17)18)15-11(16)6-8-9(13)3-2-4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDTMWNSGQUFGPNO-UHFFFAOYSA-N
MW290.15 g/mol
LogP2.52
Rot. Bonds5

About 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid

3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid (PubChem CID 43092444) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
PubChem CID43092444
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Name3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C12H13Cl2NO3/c1-7(5-12(17)18)15-11(16)6-8-9(13)3-2-4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyDTMWNSGQUFGPNO-UHFFFAOYSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 43240713
3-[[2-(2,6-dimethoxyphenyl)acetyl]amino]butanoic acid
CID 119347863
4-[[2-(2-chloro-6-methoxyphenyl)acetyl]amino]pentanoic acid
CID 120689371
ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanoate
CID 19785916
N-[(2S)-1-aminopropan-2-yl]-2-(2-chloro-6-fluorophenyl)acetamide;hydrochloride
CID 120505968
2-(2-chloro-6-fluorophenyl)-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2575385
2-(2-chloro-6-fluorophenyl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2575382
2-(2-chloro-6-fluorophenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 3437888
diethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanedioate
CID 17435918
2-[[2-(2,6-dichlorophenyl)acetyl]amino]-2-phenylacetamide
CID 51289820
4-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-methylbutanoic acid
CID 81063329
2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]butanedioic acid
CID 78910306

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid?
The IUPAC name of 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid (CID 43092444) is 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid?
The canonical SMILES for 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid?
The InChIKey is DTMWNSGQUFGPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-7(5-12(17)18)15-11(16)6-8-9(13)3-2-4-10(8)14/h2-4,7H,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid?
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid has a molecular weight of 290.15 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 43092444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).