3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid

C13H18ClNO4 — CID 117464426

IUPAC3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
SMILESCCc1cc(C(N)CC(=O)O)c(OC)c(Cl)c1OC
InChIInChI=1S/C13H18ClNO4/c1-4-7-5-8(9(15)6-10(16)17)13(19-3)11(14)12(7)18-2/h5,9H,4,6,15H2,1-3H3,(H,16,17)
InChIKeySCRVBFDWPGFKCX-UHFFFAOYSA-N
MW287.74 g/mol
LogP2.39
Rot. Bonds6

About 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid

3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid (PubChem CID 117464426) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
PubChem CID117464426
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid
SMILESCCc1cc(C(N)CC(=O)O)c(OC)c(Cl)c1OC
InChIInChI=1S/C13H18ClNO4/c1-4-7-5-8(9(15)6-10(16)17)13(19-3)11(14)12(7)18-2/h5,9H,4,6,15H2,1-3H3,(H,16,17)
InChIKeySCRVBFDWPGFKCX-UHFFFAOYSA-N
XLogP2.39
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(5-chloro-3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 117464423
3-amino-3-(3-hydroxy-2-methoxy-4,5-dimethylphenyl)propanoic acid
CID 117350564
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
3-amino-3-(5-ethyl-2,4-dihydroxyphenyl)propanoic acid
CID 84790025
3-amino-3-(3-chloro-4-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 117432170
3-amino-3-(2,4,5-trifluoro-3-methoxyphenyl)propanoic acid
CID 117115911
3-amino-3-(4-chloro-5-methoxy-2-methylphenyl)propanoic acid
CID 84802119
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid (CID 117464426) is 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid is CCc1cc(C(N)CC(=O)O)c(OC)c(Cl)c1OC.
What is the InChIKey of 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid?
The InChIKey is SCRVBFDWPGFKCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4/c1-4-7-5-8(9(15)6-10(16)17)13(19-3)11(14)12(7)18-2/h5,9H,4,6,15H2,1-3H3,(H,16,17).
What are the key properties of 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid?
3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid has a molecular weight of 287.74 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3-chloro-5-ethyl-2,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117464426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).