propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate

C16H31NO5 — CID 59793349

IUPACpropyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate
SMILESCCCOC(=O)CCN(CCCCO)CCC(=O)OCCC
InChIInChI=1S/C16H31NO5/c1-3-13-21-15(19)7-10-17(9-5-6-12-18)11-8-16(20)22-14-4-2/h18H,3-14H2,1-2H3
InChIKeyBOCZCPBEQIPQIZ-UHFFFAOYSA-N
MW317.43 g/mol
LogP1.75
Rot. Bonds14

About propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate

propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate (PubChem CID 59793349) has the molecular formula C16H31NO5 and a molecular weight of 317.43 g/mol. Its IUPAC name is propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate.

Molecular Properties

Compound Namepropyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate
PubChem CID59793349
Molecular FormulaC16H31NO5
Molecular Weight317.43 g/mol
Exact Mass317.22
IUPAC Namepropyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate
SMILESCCCOC(=O)CCN(CCCCO)CCC(=O)OCCC
InChIInChI=1S/C16H31NO5/c1-3-13-21-15(19)7-10-17(9-5-6-12-18)11-8-16(20)22-14-4-2/h18H,3-14H2,1-2H3
InChIKeyBOCZCPBEQIPQIZ-UHFFFAOYSA-N
XLogP1.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4-((3-ethoxy-3-oxopropyl)(methyl)amino)butanoate
CID 13664127
3-((4-Methoxybutyl)(methyl)amino)propanoic acid hydrochloride
CID 137964595
Methyl 3-[(2-methoxycarbonylethyl)(3-hydroxypropyl)amino]propionate
CID 21872339
beta-Alanine, N-(3-ethoxy-3-oxopropyl)-N-(3-hydroxypropyl)-, ethyl ester
CID 104650
beta-Alanine, N-(3-butoxy-3-oxopropyl)-N-(3-hydroxypropyl)-, butyl ester
CID 116990
3-[Ethoxycarbonyl(4-hydroxybutyl)amino]propanoic acid
CID 134872544
3-[4-Methoxybutyl(methyl)amino]propanoic acid
CID 115741294
Tert-butyl 3-[3-hydroxypropyl-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]amino]propanoate
CID 11739044
1-(3-Butoxypropyl)-1-methylpyrrolidin-1-ium-2-ol acetate
CID 20062954
Dimethyl-bis(4-propanoyloxybutyl)azanium
CID 20272556
4-Hydroxybutyl 3-[bis(2-hydroxyethyl)amino]propanoate
CID 21872490
Ethyl 3-[bis(2-hydroxyethyl)amino]propanoate
CID 21872510

Frequently Asked Questions

What is the IUPAC name of propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate?
The IUPAC name of propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate (CID 59793349) is propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate.
What is the SMILES notation for propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate?
The canonical SMILES for propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate is CCCOC(=O)CCN(CCCCO)CCC(=O)OCCC.
What is the InChIKey of propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate?
The InChIKey is BOCZCPBEQIPQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO5/c1-3-13-21-15(19)7-10-17(9-5-6-12-18)11-8-16(20)22-14-4-2/h18H,3-14H2,1-2H3.
What are the key properties of propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate?
propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate has a molecular weight of 317.43 g/mol, XLogP of 1.75, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[4-hydroxybutyl-(3-oxo-3-propoxypropyl)amino]propanoate is sourced from PubChem (CID 59793349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).