2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

C19H31NO12 — CID 20654296

IUPAC2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(=O)OCC(COC(=O)CCC(=O)NCCOCCOCCOCC(=O)O)OC(C)=O
InChIInChI=1S/C19H31NO12/c1-14(21)30-11-16(32-15(2)22)12-31-19(26)4-3-17(23)20-5-6-27-7-8-28-9-10-29-13-18(24)25/h16H,3-13H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyPKIUUXQUDQAZQD-UHFFFAOYSA-N
MW465.45 g/mol
LogP-0.94
Rot. Bonds19

About 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 20654296) has the molecular formula C19H31NO12 and a molecular weight of 465.45 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID20654296
Molecular FormulaC19H31NO12
Molecular Weight465.45 g/mol
Exact Mass465.18
IUPAC Name2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(=O)OCC(COC(=O)CCC(=O)NCCOCCOCCOCC(=O)O)OC(C)=O
InChIInChI=1S/C19H31NO12/c1-14(21)30-11-16(32-15(2)22)12-31-19(26)4-3-17(23)20-5-6-27-7-8-28-9-10-29-13-18(24)25/h16H,3-13H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyPKIUUXQUDQAZQD-UHFFFAOYSA-N
XLogP-0.94
TPSA172.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.45
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid (CID 20654296) is 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is CC(=O)OCC(COC(=O)CCC(=O)NCCOCCOCCOCC(=O)O)OC(C)=O.
What is the InChIKey of 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is PKIUUXQUDQAZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO12/c1-14(21)30-11-16(32-15(2)22)12-31-19(26)4-3-17(23)20-5-6-27-7-8-28-9-10-29-13-18(24)25/h16H,3-13H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid?
2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 465.45 g/mol, XLogP of -0.94, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[4-(2,3-diacetyloxypropoxy)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 20654296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).