2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid

C30H35NO5 — CID 25198240

IUPAC2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C30H35NO5/c1-23(30(33)34)21-25-9-13-27(14-10-25)35-19-6-20-36-28-15-11-26(12-16-28)22-29(32)31(2)18-17-24-7-4-3-5-8-24/h3-5,7-16,23H,6,17-22H2,1-2H3,(H,33,34)
InChIKeyIWJBNZQFLXQWHA-UHFFFAOYSA-N
MW489.61 g/mol
LogP5.04
Rot. Bonds14

About 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid

2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid (PubChem CID 25198240) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid
PubChem CID25198240
Molecular FormulaC30H35NO5
Molecular Weight489.61 g/mol
Exact Mass489.25
IUPAC Name2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid
SMILESCC(Cc1ccc(OCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C30H35NO5/c1-23(30(33)34)21-25-9-13-27(14-10-25)35-19-6-20-36-28-15-11-26(12-16-28)22-29(32)31(2)18-17-24-7-4-3-5-8-24/h3-5,7-16,23H,6,17-22H2,1-2H3,(H,33,34)
InChIKeyIWJBNZQFLXQWHA-UHFFFAOYSA-N
XLogP5.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid (CID 25198240) is 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid is CC(Cc1ccc(OCCCOc2ccc(CC(=O)N(C)CCc3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid?
The InChIKey is IWJBNZQFLXQWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35NO5/c1-23(30(33)34)21-25-9-13-27(14-10-25)35-19-6-20-36-28-15-11-26(12-16-28)22-29(32)31(2)18-17-24-7-4-3-5-8-24/h3-5,7-16,23H,6,17-22H2,1-2H3,(H,33,34).
What are the key properties of 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid?
2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid has a molecular weight of 489.61 g/mol, XLogP of 5.04, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[3-[4-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]phenoxy]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 25198240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).