2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid

C24H33N3O4 — CID 123507015

IUPAC2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(C)(OCC)C(=O)O)cc2)n1
InChIInChI=1S/C24H33N3O4/c1-5-7-8-16-25-23(30)27(4)21-11-9-10-20(26-21)19-14-12-18(13-15-19)17-24(3,22(28)29)31-6-2/h9-15H,5-8,16-17H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyJFECWQAGWUPFDL-UHFFFAOYSA-N
MW427.55 g/mol
LogP4.51
Rot. Bonds11

About 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid

2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid (PubChem CID 123507015) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
PubChem CID123507015
Molecular FormulaC24H33N3O4
Molecular Weight427.55 g/mol
Exact Mass427.25
IUPAC Name2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(C)(OCC)C(=O)O)cc2)n1
InChIInChI=1S/C24H33N3O4/c1-5-7-8-16-25-23(30)27(4)21-11-9-10-20(26-21)19-14-12-18(13-15-19)17-24(3,22(28)29)31-6-2/h9-15H,5-8,16-17H2,1-4H3,(H,25,30)(H,28,29)
InChIKeyJFECWQAGWUPFDL-UHFFFAOYSA-N
XLogP4.51
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]prop-2-enoic acid
CID 151614992
2-(ethylamino)-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 77188279
(2S)-2-ethoxy-3-[4-[6-[methyl(3-phenylpropylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid
CID 67148293
3-[4-[6-[heptylcarbamoyl(methyl)amino]-2-pyridinyl]-3-phenylmethoxyphenyl]propanoic acid
CID 11562449
(2S)-3-[4-[3-[butylcarbamoyl(methyl)amino]propoxy]phenyl]-2-methyl-2-phenoxypropanoic acid
CID 58582506
3-[4-[2-(heptylamino)-2-oxoethoxy]phenyl]-2-methoxy-2-methylpropanoic acid
CID 23132714
(2S)-2-ethoxy-3-[4-[2-[heptylcarbamoyl(methyl)amino]-1,3-thiazol-5-yl]phenyl]propanoic acid
CID 67148111
methyl (2S)-2-ethoxy-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 11712174
(2S)-2-ethoxy-3-[4-[5-[heptylcarbamoyl(methyl)amino]-2-methyl-1,2,4-triazol-3-yl]phenyl]propanoic acid
CID 67148187
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940
3-(4-bromophenyl)-2-methyl-2-propoxypropanoic acid
CID 67305906
(2S)-2-(ethylamino)-3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 68643303

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid (CID 123507015) is 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cccc(-c2ccc(CC(C)(OCC)C(=O)O)cc2)n1.
What is the InChIKey of 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
The InChIKey is JFECWQAGWUPFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4/c1-5-7-8-16-25-23(30)27(4)21-11-9-10-20(26-21)19-14-12-18(13-15-19)17-24(3,22(28)29)31-6-2/h9-15H,5-8,16-17H2,1-4H3,(H,25,30)(H,28,29).
What are the key properties of 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid?
2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid has a molecular weight of 427.55 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-methyl-3-[4-[6-[methyl(pentylcarbamoyl)amino]-2-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 123507015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).