3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid

C16H20N4O8 — CID 145257029

IUPAC3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C2(CCC=NO2)N(CCC(=O)O)C(=O)C12CCC=NO2
InChIInChI=1S/C16H20N4O8/c21-11(22)3-9-19-14(26)16(6-2-8-18-28-16)20(10-4-12(23)24)13(25)15(19)5-1-7-17-27-15/h7-8H,1-6,9-10H2,(H,21,22)(H,23,24)
InChIKeyBPKDBSWVZYBKGK-UHFFFAOYSA-N
MW396.36 g/mol
LogP-0.41
Rot. Bonds6

About 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid

3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid (PubChem CID 145257029) has the molecular formula C16H20N4O8 and a molecular weight of 396.36 g/mol. Its IUPAC name is 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid
PubChem CID145257029
Molecular FormulaC16H20N4O8
Molecular Weight396.36 g/mol
Exact Mass396.13
IUPAC Name3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid
SMILESO=C(O)CCN1C(=O)C2(CCC=NO2)N(CCC(=O)O)C(=O)C12CCC=NO2
InChIInChI=1S/C16H20N4O8/c21-11(22)3-9-19-14(26)16(6-2-8-18-28-16)20(10-4-12(23)24)13(25)15(19)5-1-7-17-27-15/h7-8H,1-6,9-10H2,(H,21,22)(H,23,24)
InChIKeyBPKDBSWVZYBKGK-UHFFFAOYSA-N
XLogP-0.41
TPSA158.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid with MolForge

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Related Compounds

8,16-Dimethyl-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
CID 145257006
8,16-Bis(3-hydroxypropyl)-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-diene-7,15-dione
CID 145257031
3-[8-(3-Hydroxypropyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid
CID 145257035

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid?
The IUPAC name of 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid (CID 145257029) is 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid.
What is the SMILES notation for 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid?
The canonical SMILES for 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid is O=C(O)CCN1C(=O)C2(CCC=NO2)N(CCC(=O)O)C(=O)C12CCC=NO2.
What is the InChIKey of 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid?
The InChIKey is BPKDBSWVZYBKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O8/c21-11(22)3-9-19-14(26)16(6-2-8-18-28-16)20(10-4-12(23)24)13(25)15(19)5-1-7-17-27-15/h7-8H,1-6,9-10H2,(H,21,22)(H,23,24).
What are the key properties of 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid?
3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid has a molecular weight of 396.36 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(2-carboxyethyl)-7,15-dioxo-5,14-dioxa-4,8,13,16-tetrazadispiro[5.2.59.26]hexadeca-3,12-dien-16-yl]propanoic acid is sourced from PubChem (CID 145257029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).