acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate

C21H32N2O13 — CID 23522132

IUPACacetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate
SMILESCC(=O)NCCCCC(C(=O)OCOC(C)=O)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C21H32N2O13/c1-14(24)22-8-6-5-7-18(21(30)36-13-33-17(4)27)23(9-19(28)34-11-31-15(2)25)10-20(29)35-12-32-16(3)26/h18H,5-13H2,1-4H3,(H,22,24)
InChIKeyUXKJNXDISCXZRD-UHFFFAOYSA-N
MW520.49 g/mol
LogP-0.85
Rot. Bonds17

About acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate

acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate (PubChem CID 23522132) has the molecular formula C21H32N2O13 and a molecular weight of 520.49 g/mol. Its IUPAC name is acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate.

Molecular Properties

Compound Nameacetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate
PubChem CID23522132
Molecular FormulaC21H32N2O13
Molecular Weight520.49 g/mol
Exact Mass520.19
IUPAC Nameacetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate
SMILESCC(=O)NCCCCC(C(=O)OCOC(C)=O)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O
InChIInChI=1S/C21H32N2O13/c1-14(24)22-8-6-5-7-18(21(30)36-13-33-17(4)27)23(9-19(28)34-11-31-15(2)25)10-20(29)35-12-32-16(3)26/h18H,5-13H2,1-4H3,(H,22,24)
InChIKeyUXKJNXDISCXZRD-UHFFFAOYSA-N
XLogP-0.85
TPSA190.14 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate?
The IUPAC name of acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate (CID 23522132) is acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate.
What is the SMILES notation for acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate?
The canonical SMILES for acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate is CC(=O)NCCCCC(C(=O)OCOC(C)=O)N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O.
What is the InChIKey of acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate?
The InChIKey is UXKJNXDISCXZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O13/c1-14(24)22-8-6-5-7-18(21(30)36-13-33-17(4)27)23(9-19(28)34-11-31-15(2)25)10-20(29)35-12-32-16(3)26/h18H,5-13H2,1-4H3,(H,22,24).
What are the key properties of acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate?
acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate has a molecular weight of 520.49 g/mol, XLogP of -0.85, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 6-acetamido-2-[bis[2-(acetyloxymethoxy)-2-oxoethyl]amino]hexanoate is sourced from PubChem (CID 23522132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).