3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C33H39NO7 — CID 22234381

IUPAC3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Oc2ccc3c(c2)CCC3)cc1)C(=O)O
InChIInChI=1S/C33H39NO7/c1-2-39-31(32(35)36)22-25-12-15-29(16-13-25)40-21-19-34(18-7-20-38-24-26-8-4-3-5-9-26)33(37)41-30-17-14-27-10-6-11-28(27)23-30/h3-5,8-9,12-17,23,31H,2,6-7,10-11,18-22,24H2,1H3,(H,35,36)
InChIKeyDKMPKSCKJBQULL-UHFFFAOYSA-N
MW561.68 g/mol
LogP5.69
Rot. Bonds16

About 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234381) has the molecular formula C33H39NO7 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22234381
Molecular FormulaC33H39NO7
Molecular Weight561.68 g/mol
Exact Mass561.27
IUPAC Name3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Oc2ccc3c(c2)CCC3)cc1)C(=O)O
InChIInChI=1S/C33H39NO7/c1-2-39-31(32(35)36)22-25-12-15-29(16-13-25)40-21-19-34(18-7-20-38-24-26-8-4-3-5-9-26)33(37)41-30-17-14-27-10-6-11-28(27)23-30/h3-5,8-9,12-17,23,31H,2,6-7,10-11,18-22,24H2,1H3,(H,35,36)
InChIKeyDKMPKSCKJBQULL-UHFFFAOYSA-N
XLogP5.69
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[4-cyclohexylbutyl(2,3-dihydro-1H-inden-5-yloxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234561
3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229851
2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl-(2,4,6-trimethylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231049
2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232306
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233021
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229551
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232073
2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234057
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[(3-methylphenoxy)carbonyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232397
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230155

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234381) is 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)Oc2ccc3c(c2)CCC3)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is DKMPKSCKJBQULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO7/c1-2-39-31(32(35)36)22-25-12-15-29(16-13-25)40-21-19-34(18-7-20-38-24-26-8-4-3-5-9-26)33(37)41-30-17-14-27-10-6-11-28(27)23-30/h3-5,8-9,12-17,23,31H,2,6-7,10-11,18-22,24H2,1H3,(H,35,36).
What are the key properties of 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 561.68 g/mol, XLogP of 5.69, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2,3-dihydro-1H-inden-5-yloxycarbonyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).