3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid

C17H23NO6 — CID 120512446

IUPAC3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C2CCC(C)O2)cc1OC
InChIInChI=1S/C17H23NO6/c1-10-4-6-14(24-10)17(21)18-12(9-16(19)20)11-5-7-13(22-2)15(8-11)23-3/h5,7-8,10,12,14H,4,6,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyVEIBTUHOVLVMIK-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.90
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid

3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid (PubChem CID 120512446) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid
PubChem CID120512446
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)C2CCC(C)O2)cc1OC
InChIInChI=1S/C17H23NO6/c1-10-4-6-14(24-10)17(21)18-12(9-16(19)20)11-5-7-13(22-2)15(8-11)23-3/h5,7-8,10,12,14H,4,6,9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyVEIBTUHOVLVMIK-UHFFFAOYSA-N
XLogP1.90
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(cyclohexanecarbonylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 3621497
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoate
CID 94016796
3-(cyclopropanecarbonylamino)-3-(3-methoxy-4-propoxyphenyl)propanoic acid
CID 108796795
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
(2S,5R)-5-(aminomethyl)-N-[1-(3,4-dimethoxyphenyl)-2-(2-methylphenyl)ethyl]oxolane-2-carboxamide;hydrochloride
CID 120790221
(3S)-3-(3,4-dimethoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7010139
(3R)-3-(3,4-dimethoxyphenyl)-3-[(5-methylpyrazine-2-carbonyl)amino]propanoic acid
CID 95774883
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
3-(3,4-dimethoxyphenyl)-3-[(2-propylsulfanylacetyl)amino]propanoic acid
CID 119166962
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid (CID 120512446) is 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)C2CCC(C)O2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid?
The InChIKey is VEIBTUHOVLVMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-10-4-6-14(24-10)17(21)18-12(9-16(19)20)11-5-7-13(22-2)15(8-11)23-3/h5,7-8,10,12,14H,4,6,9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid?
3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid has a molecular weight of 337.37 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-[(5-methyloxolane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120512446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).