4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid

C12H16ClNO4 — CID 117436981

IUPAC4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(OC)cc1Cl
InChIInChI=1S/C12H16ClNO4/c1-17-10-6-8(13)11(18-2)5-7(10)9(14)3-4-12(15)16/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyQECFPMLVGNITCF-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.22
Rot. Bonds6

About 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid

4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid (PubChem CID 117436981) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
PubChem CID117436981
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Name4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid
SMILESCOc1cc(C(N)CCC(=O)O)c(OC)cc1Cl
InChIInChI=1S/C12H16ClNO4/c1-17-10-6-8(13)11(18-2)5-7(10)9(14)3-4-12(15)16/h5-6,9H,3-4,14H2,1-2H3,(H,15,16)
InChIKeyQECFPMLVGNITCF-UHFFFAOYSA-N
XLogP2.22
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-(4-chloro-2-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403327
4-amino-4-(2,4,5-trimethoxyphenyl)butanoic acid
CID 115005610
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
4-amino-4-(2-chloro-4-hydroxy-5-methoxyphenyl)butanoic acid
CID 117403332
4-amino-4-(2-chloro-5-methoxy-4-propan-2-yloxyphenyl)butanoic acid
CID 117485873
4-amino-4-[5-chloro-4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117496402
4-amino-4-(4-fluoro-2,5-dimethoxyphenyl)butanoic acid
CID 117395965
4-amino-4-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanoic acid
CID 117467143
4-amino-4-[2-(difluoromethyl)-4,5-dimethoxyphenyl]butanoic acid
CID 117467139
4-amino-4-(4-chloro-7-methoxy-2-methyl-1-benzofuran-5-yl)butanoic acid
CID 117479325
4-amino-4-(4,5-dimethoxy-2,3-dimethylphenyl)butanoic acid
CID 117421706
4-amino-4-(5-chloro-2,3-dimethoxy-6-methylphenyl)butanoic acid
CID 117464407

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid?
The IUPAC name of 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid (CID 117436981) is 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid.
What is the SMILES notation for 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid?
The canonical SMILES for 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid is COc1cc(C(N)CCC(=O)O)c(OC)cc1Cl.
What is the InChIKey of 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid?
The InChIKey is QECFPMLVGNITCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-17-10-6-8(13)11(18-2)5-7(10)9(14)3-4-12(15)16/h5-6,9H,3-4,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid?
4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid has a molecular weight of 273.72 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-chloro-2,5-dimethoxyphenyl)butanoic acid is sourced from PubChem (CID 117436981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).