3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid

C17H23NO6 — CID 119209792

IUPAC3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N(CCC(=O)O)CC2CCCO2)cc1OC
InChIInChI=1S/C17H23NO6/c1-22-14-6-5-12(10-15(14)23-2)17(21)18(8-7-16(19)20)11-13-4-3-9-24-13/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,19,20)
InChIKeyOIVQFUFQPCTFKH-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.80
Rot. Bonds8

About 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid

3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 119209792) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID119209792
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
SMILESCOc1ccc(C(=O)N(CCC(=O)O)CC2CCCO2)cc1OC
InChIInChI=1S/C17H23NO6/c1-22-14-6-5-12(10-15(14)23-2)17(21)18(8-7-16(19)20)11-13-4-3-9-24-13/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,19,20)
InChIKeyOIVQFUFQPCTFKH-UHFFFAOYSA-N
XLogP1.80
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154089
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
N-ethyl-3-hydroxy-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 79600203
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
methyl 3-[[2-(3,4-dimethoxyphenyl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoate
CID 95769596
3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
3-bromo-N-(cyclopropylmethyl)-4-methoxy-N-(oxolan-2-ylmethyl)benzamide
CID 3347701
3-[(4-cyclopentyloxy-3-methoxybenzoyl)-ethylamino]propanoic acid
CID 119191501
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154391
3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid (CID 119209792) is 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid is COc1ccc(C(=O)N(CCC(=O)O)CC2CCCO2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is OIVQFUFQPCTFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-22-14-6-5-12(10-15(14)23-2)17(21)18(8-7-16(19)20)11-13-4-3-9-24-13/h5-6,10,13H,3-4,7-9,11H2,1-2H3,(H,19,20).
What are the key properties of 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid?
3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 337.37 g/mol, XLogP of 1.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 119209792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).