3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid

C10H19NO5 — CID 134872544

IUPAC3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid
SMILESCCOC(=O)N(CCCCO)CCC(=O)O
InChIInChI=1S/C10H19NO5/c1-2-16-10(15)11(6-3-4-8-12)7-5-9(13)14/h12H,2-8H2,1H3,(H,13,14)
InChIKeyHQUZSFYGYMIODA-UHFFFAOYSA-N
MW233.26 g/mol
LogP0.69
Rot. Bonds8

About 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid

3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid (PubChem CID 134872544) has the molecular formula C10H19NO5 and a molecular weight of 233.26 g/mol. Its IUPAC name is 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid
PubChem CID134872544
Molecular FormulaC10H19NO5
Molecular Weight233.26 g/mol
Exact Mass233.13
IUPAC Name3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid
SMILESCCOC(=O)N(CCCCO)CCC(=O)O
InChIInChI=1S/C10H19NO5/c1-2-16-10(15)11(6-3-4-8-12)7-5-9(13)14/h12H,2-8H2,1H3,(H,13,14)
InChIKeyHQUZSFYGYMIODA-UHFFFAOYSA-N
XLogP0.69
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.26
LogP ≤ 50.69
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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Frequently Asked Questions

What is the IUPAC name of 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid?
The IUPAC name of 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid (CID 134872544) is 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid.
What is the SMILES notation for 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid?
The canonical SMILES for 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid is CCOC(=O)N(CCCCO)CCC(=O)O.
What is the InChIKey of 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid?
The InChIKey is HQUZSFYGYMIODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5/c1-2-16-10(15)11(6-3-4-8-12)7-5-9(13)14/h12H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid?
3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid has a molecular weight of 233.26 g/mol, XLogP of 0.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid is sourced from PubChem (CID 134872544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).