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

C24H35NO6 — CID 22229980

IUPAC2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESC#CCOC(=O)N(CCCCCCC)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C24H35NO6/c1-4-7-8-9-10-15-25(24(28)31-17-5-2)16-18-30-21-13-11-20(12-14-21)19-22(23(26)27)29-6-3/h2,11-14,22H,4,6-10,15-19H2,1,3H3,(H,26,27)
InChIKeyOSTKQHHIEWVAID-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.14
Rot. Bonds16

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

2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229980) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22229980
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESC#CCOC(=O)N(CCCCCCC)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C24H35NO6/c1-4-7-8-9-10-15-25(24(28)31-17-5-2)16-18-30-21-13-11-20(12-14-21)19-22(23(26)27)29-6-3/h2,11-14,22H,4,6-10,15-19H2,1,3H3,(H,26,27)
InChIKeyOSTKQHHIEWVAID-UHFFFAOYSA-N
XLogP4.14
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
2-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[octyl(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22234588
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22232901
2-ethoxy-3-[4-[2-[(4-methylphenoxy)carbonyl-octylamino]ethoxy]phenyl]propanoic acid
CID 22232097
2-ethoxy-3-[4-[2-[(4-methoxyphenoxy)carbonyl-pentylamino]ethoxy]phenyl]propanoic acid
CID 22231869
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
3-[4-[2-[butoxycarbonyl(5,5-difluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234451

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22229980) is 2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is C#CCOC(=O)N(CCCCCCC)CCOc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is OSTKQHHIEWVAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-4-7-8-9-10-15-25(24(28)31-17-5-2)16-18-30-21-13-11-20(12-14-21)19-22(23(26)27)29-6-3/h2,11-14,22H,4,6-10,15-19H2,1,3H3,(H,26,27).
What are the key properties of 2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[heptyl(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.14, 16 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(prop-2-ynoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).