3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid

C12H14ClNO5 — CID 117464346

IUPAC3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1c(C=O)cc(Cl)c(C(N)CC(=O)O)c1OC
InChIInChI=1S/C12H14ClNO5/c1-18-11-6(5-15)3-7(13)10(12(11)19-2)8(14)4-9(16)17/h3,5,8H,4,14H2,1-2H3,(H,16,17)
InChIKeyUAGMOQHTQDELPR-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.64
Rot. Bonds6

About 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid

3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid (PubChem CID 117464346) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
PubChem CID117464346
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
SMILESCOc1c(C=O)cc(Cl)c(C(N)CC(=O)O)c1OC
InChIInChI=1S/C12H14ClNO5/c1-18-11-6(5-15)3-7(13)10(12(11)19-2)8(14)4-9(16)17/h3,5,8H,4,14H2,1-2H3,(H,16,17)
InChIKeyUAGMOQHTQDELPR-UHFFFAOYSA-N
XLogP1.64
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117497771
3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
CID 117418255
3-amino-3-(4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117385433
3-amino-3-(3-chloro-6-fluoro-2-methoxyphenyl)propanoic acid
CID 84706227
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
CID 117467974
3-amino-3-(5-chloro-4-fluoro-2,3-dimethoxyphenyl)propanoic acid
CID 117445111
4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde
CID 117397772
3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde
CID 117363625
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid (CID 117464346) is 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid is COc1c(C=O)cc(Cl)c(C(N)CC(=O)O)c1OC.
What is the InChIKey of 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid?
The InChIKey is UAGMOQHTQDELPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-18-11-6(5-15)3-7(13)10(12(11)19-2)8(14)4-9(16)17/h3,5,8H,4,14H2,1-2H3,(H,16,17).
What are the key properties of 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid?
3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid has a molecular weight of 287.70 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117464346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).