ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate

C18H33NO9 — CID 101074455

IUPACethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate
SMILESCCOC(=O)CCOCC(N)(COCCC(=O)OCC)OCCC(=O)OCC
InChIInChI=1S/C18H33NO9/c1-4-25-15(20)7-10-23-13-18(19,28-12-9-17(22)27-6-3)14-24-11-8-16(21)26-5-2/h4-14,19H2,1-3H3
InChIKeyQJFPYVJAGGMCMB-UHFFFAOYSA-N
MW407.46 g/mol
LogP0.55
Rot. Bonds17

About ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate

ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate (PubChem CID 101074455) has the molecular formula C18H33NO9 and a molecular weight of 407.46 g/mol. Its IUPAC name is ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate
PubChem CID101074455
Molecular FormulaC18H33NO9
Molecular Weight407.46 g/mol
Exact Mass407.22
IUPAC Nameethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate
SMILESCCOC(=O)CCOCC(N)(COCCC(=O)OCC)OCCC(=O)OCC
InChIInChI=1S/C18H33NO9/c1-4-25-15(20)7-10-23-13-18(19,28-12-9-17(22)27-6-3)14-24-11-8-16(21)26-5-2/h4-14,19H2,1-3H3
InChIKeyQJFPYVJAGGMCMB-UHFFFAOYSA-N
XLogP0.55
TPSA132.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[2-amino-3-hydroxy-2-(hydroxymethyl)propoxy]propanoate
CID 23243813
ethyl 3-(2-hydroxyethoxy)propanoate
CID 22394031
ethyl 3-carbamoyloxypropanoate
CID 175485814
ethyl 2-ethoxyacetate;ethyl 3-ethoxypropanoate
CID 158132975
ethyl 3-but-3-enoxypropanoate
CID 43174166
ethyl 3-[2-(2-butoxyethoxy)ethoxy]propanoate;ethyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;methane
CID 161148650
ethyl 3-pent-4-enoxypropanoate
CID 79113239
(3-ethoxy-3-oxopropyl) butanoate
CID 86150326
ethyl 3-[3-(3-butan-2-yloxy-3-oxopropoxy)propoxy]propanoate
CID 171558193
ethyl 3-[(2R)-2-amino-3-methylbutoxy]propanoate
CID 87354947
ethyl butanoate
CID 7762
diethyl hexanedioate
CID 160747628

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate?
The IUPAC name of ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate (CID 101074455) is ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate.
What is the SMILES notation for ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate?
The canonical SMILES for ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate is CCOC(=O)CCOCC(N)(COCCC(=O)OCC)OCCC(=O)OCC.
What is the InChIKey of ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate?
The InChIKey is QJFPYVJAGGMCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO9/c1-4-25-15(20)7-10-23-13-18(19,28-12-9-17(22)27-6-3)14-24-11-8-16(21)26-5-2/h4-14,19H2,1-3H3.
What are the key properties of ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate?
ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate has a molecular weight of 407.46 g/mol, XLogP of 0.55, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-amino-2,3-bis(3-ethoxy-3-oxopropoxy)propoxy]propanoate is sourced from PubChem (CID 101074455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).