2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid

C13H24N2O5 — CID 106405069

IUPAC2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid
SMILESC=CCCOCCNC(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-3-4-9-20-10-7-14-13(18)15-11(12(16)17)6-5-8-19-2/h3,11H,1,4-10H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyDNBQXCONPJUYLV-UHFFFAOYSA-N
MW288.34 g/mol
LogP0.76
Rot. Bonds12

About 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid

2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid (PubChem CID 106405069) has the molecular formula C13H24N2O5 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid
PubChem CID106405069
Molecular FormulaC13H24N2O5
Molecular Weight288.34 g/mol
Exact Mass288.17
IUPAC Name2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid
SMILESC=CCCOCCNC(=O)NC(CCCOC)C(=O)O
InChIInChI=1S/C13H24N2O5/c1-3-4-9-20-10-7-14-13(18)15-11(12(16)17)6-5-8-19-2/h3,11H,1,4-10H2,2H3,(H,16,17)(H2,14,15,18)
InChIKeyDNBQXCONPJUYLV-UHFFFAOYSA-N
XLogP0.76
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxy-5-oxopentanoic acid
CID 106404798
5-methoxy-2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]pentanoic acid
CID 81085400
2-(2-ethoxyethylcarbamoylamino)-4-methoxybutanoic acid
CID 62478307
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605
2-[3-(dimethylamino)propylcarbamoylamino]-5-methoxypentanoic acid
CID 81085258
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
5-methoxy-2-[2-(methylsulfamoyl)ethylcarbamoylamino]pentanoic acid
CID 106340722
(2S)-4-hydroxy-2-(4-methoxybutylcarbamoylamino)butanoic acid
CID 107827216
2-(5-methoxypentylcarbamoylamino)pentanoic acid
CID 113363777
1-(2-but-3-enoxyethyl)-3-methylurea
CID 103852773
2-(3-cyclopentylpropylcarbamoylamino)-5-methoxypentanoic acid
CID 106005297
(2R)-5-methoxy-2-(2-methoxyethylcarbamoylamino)-5-oxopentanoic acid
CID 107825526

Frequently Asked Questions

What is the IUPAC name of 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid?
The IUPAC name of 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid (CID 106405069) is 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid.
What is the SMILES notation for 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid?
The canonical SMILES for 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid is C=CCCOCCNC(=O)NC(CCCOC)C(=O)O.
What is the InChIKey of 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid?
The InChIKey is DNBQXCONPJUYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5/c1-3-4-9-20-10-7-14-13(18)15-11(12(16)17)6-5-8-19-2/h3,11H,1,4-10H2,2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid?
2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid has a molecular weight of 288.34 g/mol, XLogP of 0.76, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-but-3-enoxyethylcarbamoylamino)-5-methoxypentanoic acid is sourced from PubChem (CID 106405069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).