3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid

C25H32N2O6 — CID 146217516

IUPAC3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)C3CCCN3)C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C25H32N2O6/c1-4-33-15-17-13-21(31-2)23(22(14-17)32-3)18-9-7-16(8-10-18)12-20(25(29)30)27-24(28)19-6-5-11-26-19/h7-10,13-14,19-20,26H,4-6,11-12,15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyIXSULYABZXCAAT-UHFFFAOYSA-N
MW456.54 g/mol
LogP2.77
Rot. Bonds11

About 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid

3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid (PubChem CID 146217516) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
PubChem CID146217516
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid
SMILESCCOCc1cc(OC)c(-c2ccc(CC(NC(=O)C3CCCN3)C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C25H32N2O6/c1-4-33-15-17-13-21(31-2)23(22(14-17)32-3)18-9-7-16(8-10-18)12-20(25(29)30)27-24(28)19-6-5-11-26-19/h7-10,13-14,19-20,26H,4-6,11-12,15H2,1-3H3,(H,27,28)(H,29,30)
InChIKeyIXSULYABZXCAAT-UHFFFAOYSA-N
XLogP2.77
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoic acid
CID 146217461
(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(ethylamino)propanoic acid
CID 66879127
3-(4-hydroxyphenyl)-2-[[(2S)-piperidine-2-carbonyl]amino]propanoic acid
CID 103870775
3-phenyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]propanoic acid
CID 18223664
(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457379
(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(methoxymethyl)phenyl]phenyl]propanoic acid
CID 143079654
(2S)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]-3-[4-[1,3,4-tris(methylamino)-2,6-dioxopyrimidin-5-yl]phenyl]propanoic acid
CID 174392192
N-[4-(ethoxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 71987055
(2S)-2-[(3,3-dichloro-2-methylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(propoxymethyl)phenyl]phenyl]propanoic acid
CID 143079599
(2S)-2-[(3,3-dichloro-2-cyclobutylprop-2-enoyl)amino]-3-[4-[2,6-dimethoxy-4-(2,2,2-trifluoroethoxymethyl)phenyl]phenyl]propanoic acid
CID 143079615
3-methyl-2-[[3-phenyl-2-(pyrrolidine-2-carbonylamino)propanoyl]amino]pentanoic acid
CID 18223662
3-[4-[2,6-dimethoxy-4-(2-methoxyethoxymethyl)phenyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 146217483

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid?
The IUPAC name of 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid (CID 146217516) is 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid is CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)C3CCCN3)C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid?
The InChIKey is IXSULYABZXCAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-4-33-15-17-13-21(31-2)23(22(14-17)32-3)18-9-7-16(8-10-18)12-20(25(29)30)27-24(28)19-6-5-11-26-19/h7-10,13-14,19-20,26H,4-6,11-12,15H2,1-3H3,(H,27,28)(H,29,30).
What are the key properties of 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid?
3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid has a molecular weight of 456.54 g/mol, XLogP of 2.77, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(ethoxymethyl)-2,6-dimethoxyphenyl]phenyl]-2-(pyrrolidine-2-carbonylamino)propanoic acid is sourced from PubChem (CID 146217516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).