3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid

C18H27NO6 — CID 75412403

IUPAC3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C18H27NO6/c20-17(21)7-9-23-11-12-24-10-8-19-18(22)25-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13H2,(H,19,22)(H,20,21)/t14-,15+,16?
InChIKeyIAUAMLUNAMJRHF-XYPWUTKMSA-N
MW353.42 g/mol
LogP1.66
Rot. Bonds11

About 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid

3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid (PubChem CID 75412403) has the molecular formula C18H27NO6 and a molecular weight of 353.42 g/mol. Its IUPAC name is 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid
PubChem CID75412403
Molecular FormulaC18H27NO6
Molecular Weight353.42 g/mol
Exact Mass353.18
IUPAC Name3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid
SMILESO=C(O)CCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12
InChIInChI=1S/C18H27NO6/c20-17(21)7-9-23-11-12-24-10-8-19-18(22)25-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13H2,(H,19,22)(H,20,21)/t14-,15+,16?
InChIKeyIAUAMLUNAMJRHF-XYPWUTKMSA-N
XLogP1.66
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

exo-BCN-PEG4-acid
CID 77078464
endo-BCN-PEG3-acid
CID 91757888
Bicyclo[6.1.0]non-4-yn-9-ylmethyl (2-(2-(2-aminoethoxy)ethoxy)ethyl)carbamate
CID 90090763
endo-BCN-PEG3-F
CID 177837843
N-(1R,8S,9s)-Bicyclo[6.1.0]non-4-yn-9-ylmethyloxycarbonyl-1,8-diamino-3,6-dioxaoctane
CID 75412389
endo-BCN-PEG3-NH2
CID 75412390
endo-BCN-PEG4-amine
CID 75412391
Bcn-peg4-OH
CID 75412397
BCN-PEG4-acid
CID 75412405
3-[2-[2-[2-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 75412407
BCN-PEG2-acid
CID 77078463
endo-BCN-PEG2-alcohol
CID 91757921

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid (CID 75412403) is 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid is O=C(O)CCOCCOCCNC(=O)OCC1[C@H]2CCC#CCC[C@@H]12.
What is the InChIKey of 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid?
The InChIKey is IAUAMLUNAMJRHF-XYPWUTKMSA-N. The full InChI is InChI=1S/C18H27NO6/c20-17(21)7-9-23-11-12-24-10-8-19-18(22)25-13-16-14-5-3-1-2-4-6-15(14)16/h14-16H,3-13H2,(H,19,22)(H,20,21)/t14-,15+,16?.
What are the key properties of 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid has a molecular weight of 353.42 g/mol, XLogP of 1.66, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 75412403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).