3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C16H23NO6 — CID 22336961

IUPAC3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1OC
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(14(18)19)8-10-6-7-12(21-4)13(9-10)22-5/h6-7,9,11H,8H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyADWMFTMMXMHMHB-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.22
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 22336961) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID22336961
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1OC
InChIInChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(14(18)19)8-10-6-7-12(21-4)13(9-10)22-5/h6-7,9,11H,8H2,1-5H3,(H,17,20)(H,18,19)
InChIKeyADWMFTMMXMHMHB-UHFFFAOYSA-N
XLogP2.22
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 22336961) is 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is COc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is ADWMFTMMXMHMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-16(2,3)23-15(20)17-11(14(18)19)8-10-6-7-12(21-4)13(9-10)22-5/h6-7,9,11H,8H2,1-5H3,(H,17,20)(H,18,19).
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 325.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 22336961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).