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

C12H16ClNO5 — CID 117467974

IUPAC3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(C(N)CC(=O)O)c(Cl)c1OC
InChIInChI=1S/C12H16ClNO5/c1-17-7-5-8(18-2)12(19-3)11(13)10(7)6(14)4-9(15)16/h5-6H,4,14H2,1-3H3,(H,15,16)
InChIKeyGUIKZOXMUHMJAP-UHFFFAOYSA-N
MW289.72 g/mol
LogP1.84
Rot. Bonds6

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

3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid (PubChem CID 117467974) has the molecular formula C12H16ClNO5 and a molecular weight of 289.72 g/mol. Its IUPAC name is 3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
PubChem CID117467974
Molecular FormulaC12H16ClNO5
Molecular Weight289.72 g/mol
Exact Mass289.07
IUPAC Name3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid
SMILESCOc1cc(OC)c(C(N)CC(=O)O)c(Cl)c1OC
InChIInChI=1S/C12H16ClNO5/c1-17-7-5-8(18-2)12(19-3)11(13)10(7)6(14)4-9(15)16/h5-6H,4,14H2,1-3H3,(H,15,16)
InChIKeyGUIKZOXMUHMJAP-UHFFFAOYSA-N
XLogP1.84
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-3-(2-chloro-3,4-dimethoxy-6-methylphenyl)propanoic acid
CID 117437002
3-amino-3-(5-chloro-2,3-dimethoxy-6-methylphenyl)propanoic acid
CID 117437001
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709
3-amino-3-(3-fluoro-2,5,6-trimethoxyphenyl)propanoic acid
CID 117435376
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
3-amino-3-(2-chloro-3-hydroxy-4-methoxy-6-methylphenyl)propanoic acid
CID 117403338
2-(2-chloro-3,4,6-trimethoxyphenyl)-2-hydroxyacetic acid
CID 117443259
4-amino-4-(2-chloro-6-hydroxy-3,4-dimethoxyphenyl)butanoic acid
CID 117467969
3-amino-3-(3,5-difluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117406579
3-amino-3-(5-chloro-2,3-difluoro-6-methoxyphenyl)propanoic acid
CID 117418255
3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117464346
3-amino-3-(5-chloro-3-methoxy-2-propan-2-ylphenyl)propanoic acid
CID 117432171

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid (CID 117467974) is 3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid is COc1cc(OC)c(C(N)CC(=O)O)c(Cl)c1OC.
What is the InChIKey of 3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid?
The InChIKey is GUIKZOXMUHMJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO5/c1-17-7-5-8(18-2)12(19-3)11(13)10(7)6(14)4-9(15)16/h5-6H,4,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid?
3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid has a molecular weight of 289.72 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2-chloro-3,4,6-trimethoxyphenyl)propanoic acid is sourced from PubChem (CID 117467974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).