3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

C18H25NO6 — CID 125154089

IUPAC3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCOc1cc(C(=O)N(CCC(=O)O)C[C@@H]2CCCO2)cc(OC)c1C
InChIInChI=1S/C18H25NO6/c1-12-15(23-2)9-13(10-16(12)24-3)18(22)19(7-6-17(20)21)11-14-5-4-8-25-14/h9-10,14H,4-8,11H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyYFZNRAVASFQXQX-AWEZNQCLSA-N
MW351.40 g/mol
LogP2.11
Rot. Bonds8

About 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid

3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (PubChem CID 125154089) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
PubChem CID125154089
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Name3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
SMILESCOc1cc(C(=O)N(CCC(=O)O)C[C@@H]2CCCO2)cc(OC)c1C
InChIInChI=1S/C18H25NO6/c1-12-15(23-2)9-13(10-16(12)24-3)18(22)19(7-6-17(20)21)11-14-5-4-8-25-14/h9-10,14H,4-8,11H2,1-3H3,(H,20,21)/t14-/m0/s1
InChIKeyYFZNRAVASFQXQX-AWEZNQCLSA-N
XLogP2.11
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3,4-dimethoxybenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209792
3-[(6-methylpyridine-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124698719
3-[(2-methylbenzoyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82324599
3-[(2,5-dimethylfuran-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 4104784
3-[(3-methylthiophene-2-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124697893
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
3-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154192
3-[[2-(2-methoxyphenyl)-1,3-thiazole-4-carbonyl]-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125154391
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 119209719
3-[(5-cyclopropyl-1,2-oxazole-3-carbonyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125150579
3-[(4-bromo-1-methylpyrrole-2-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 126783011
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The IUPAC name of 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid (CID 125154089) is 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is COc1cc(C(=O)N(CCC(=O)O)C[C@@H]2CCCO2)cc(OC)c1C.
What is the InChIKey of 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
The InChIKey is YFZNRAVASFQXQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H25NO6/c1-12-15(23-2)9-13(10-16(12)24-3)18(22)19(7-6-17(20)21)11-14-5-4-8-25-14/h9-10,14H,4-8,11H2,1-3H3,(H,20,21)/t14-/m0/s1.
What are the key properties of 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid?
3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid has a molecular weight of 351.40 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxy-4-methylbenzoyl)-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid is sourced from PubChem (CID 125154089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).