2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C22H35NO6 — CID 12002044

IUPAC2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C22H35NO6/c1-4-6-7-8-9-14-23(22(26)27-3)15-16-29-19-12-10-18(11-13-19)17-20(21(24)25)28-5-2/h10-13,20H,4-9,14-17H2,1-3H3,(H,24,25)
InChIKeyGQIVUOGAOVQFRD-UHFFFAOYSA-N
MW409.52 g/mol
LogP4.14
Rot. Bonds15

About 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 12002044) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID12002044
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Name2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OC
InChIInChI=1S/C22H35NO6/c1-4-6-7-8-9-14-23(22(26)27-3)15-16-29-19-12-10-18(11-13-19)17-20(21(24)25)28-5-2/h10-13,20H,4-9,14-17H2,1-3H3,(H,24,25)
InChIKeyGQIVUOGAOVQFRD-UHFFFAOYSA-N
XLogP4.14
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232922
2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22229980
2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22234588
3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230761
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230662
2-ethoxy-3-[4-[2-[methoxycarbonyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22232610

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 12002044) is 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)OC.
What is the InChIKey of 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is GQIVUOGAOVQFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6/c1-4-6-7-8-9-14-23(22(26)27-3)15-16-29-19-12-10-18(11-13-19)17-20(21(24)25)28-5-2/h10-13,20H,4-9,14-17H2,1-3H3,(H,24,25).
What are the key properties of 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 409.52 g/mol, XLogP of 4.14, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 12002044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).