ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate

C22H30N2O7 — CID 155409204

IUPACethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(O)[C@@H]1C/C=C\COCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C22H30N2O7/c1-2-31-19(25)10-11-23-22(28)20(26)18-9-5-6-12-29-13-14-30-15-16-7-3-4-8-17(16)21(27)24-18/h3-8,18,20,26H,2,9-15H2,1H3,(H,23,28)(H,24,27)/b6-5-/t18-,20?/m0/s1
InChIKeyAVOHCCCLQJJTJE-MWJRXIJFSA-N
MW434.49 g/mol
LogP0.71
Rot. Bonds6

About ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate

ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate (PubChem CID 155409204) has the molecular formula C22H30N2O7 and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate
PubChem CID155409204
Molecular FormulaC22H30N2O7
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Nameethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(O)[C@@H]1C/C=C\COCCOCc2ccccc2C(=O)N1
InChIInChI=1S/C22H30N2O7/c1-2-31-19(25)10-11-23-22(28)20(26)18-9-5-6-12-29-13-14-30-15-16-7-3-4-8-17(16)21(27)24-18/h3-8,18,20,26H,2,9-15H2,1H3,(H,23,28)(H,24,27)/b6-5-/t18-,20?/m0/s1
InChIKeyAVOHCCCLQJJTJE-MWJRXIJFSA-N
XLogP0.71
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate (CID 155409204) is ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate is CCOC(=O)CCNC(=O)C(O)[C@@H]1C/C=C\COCCOCc2ccccc2C(=O)N1.
What is the InChIKey of ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate?
The InChIKey is AVOHCCCLQJJTJE-MWJRXIJFSA-N. The full InChI is InChI=1S/C22H30N2O7/c1-2-31-19(25)10-11-23-22(28)20(26)18-9-5-6-12-29-13-14-30-15-16-7-3-4-8-17(16)21(27)24-18/h3-8,18,20,26H,2,9-15H2,1H3,(H,23,28)(H,24,27)/b6-5-/t18-,20?/m0/s1.
What are the key properties of ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate?
ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate has a molecular weight of 434.49 g/mol, XLogP of 0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-hydroxy-2-[(8Z,11S)-13-oxo-3,6-dioxa-12-azabicyclo[12.4.0]octadeca-1(18),8,14,16-tetraen-11-yl]acetyl]amino]propanoate is sourced from PubChem (CID 155409204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).