2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid

C20H31NO5 — CID 22231555

IUPAC2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid
SMILESCCCCCCC(=O)NCCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C20H31NO5/c1-3-5-6-7-8-19(22)21-13-14-26-17-11-9-16(10-12-17)15-18(20(23)24)25-4-2/h9-12,18H,3-8,13-15H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOYUMRGOUDNYPDN-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.18
Rot. Bonds14

About 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid (PubChem CID 22231555) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid
PubChem CID22231555
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid
SMILESCCCCCCC(=O)NCCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C20H31NO5/c1-3-5-6-7-8-19(22)21-13-14-26-17-11-9-16(10-12-17)15-18(20(23)24)25-4-2/h9-12,18H,3-8,13-15H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyOYUMRGOUDNYPDN-UHFFFAOYSA-N
XLogP3.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.18
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-ethoxy-3-[4-[2-[heptyl(methoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12002044
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230662
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
3-[4-[2-[butylcarbamoyl(3,3-dimethylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230528
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231026
N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 19174784
3-[4-[2-[butylcarbamoyl(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231132
2-ethoxy-3-[4-[2-[propylcarbamoyl(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22233652
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid (CID 22231555) is 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid is CCCCCCC(=O)NCCOc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid?
The InChIKey is OYUMRGOUDNYPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-3-5-6-7-8-19(22)21-13-14-26-17-11-9-16(10-12-17)15-18(20(23)24)25-4-2/h9-12,18H,3-8,13-15H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid has a molecular weight of 365.47 g/mol, XLogP of 3.18, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(heptanoylamino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22231555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).