2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid

C24H35N3O8 — CID 164517449

IUPAC2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid
SMILESCCC(=O)OCC1(CC(NC(=O)OCC2C3CCC#CCCC32)C(=O)O)CNCCN1CC(=O)O
InChIInChI=1S/C24H35N3O8/c1-2-21(30)35-15-24(14-25-9-10-27(24)12-20(28)29)11-19(22(31)32)26-23(33)34-13-18-16-7-5-3-4-6-8-17(16)18/h16-19,25H,2,5-15H2,1H3,(H,26,33)(H,28,29)(H,31,32)
InChIKeyHTFGIQPCBFLTJE-UHFFFAOYSA-N
MW493.56 g/mol
LogP0.68
Rot. Bonds11

About 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid

2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid (PubChem CID 164517449) has the molecular formula C24H35N3O8 and a molecular weight of 493.56 g/mol. Its IUPAC name is 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid
PubChem CID164517449
Molecular FormulaC24H35N3O8
Molecular Weight493.56 g/mol
Exact Mass493.24
IUPAC Name2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid
SMILESCCC(=O)OCC1(CC(NC(=O)OCC2C3CCC#CCCC32)C(=O)O)CNCCN1CC(=O)O
InChIInChI=1S/C24H35N3O8/c1-2-21(30)35-15-24(14-25-9-10-27(24)12-20(28)29)11-19(22(31)32)26-23(33)34-13-18-16-7-5-3-4-6-8-17(16)18/h16-19,25H,2,5-15H2,1H3,(H,26,33)(H,28,29)(H,31,32)
InChIKeyHTFGIQPCBFLTJE-UHFFFAOYSA-N
XLogP0.68
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]-5-butoxy-5-oxopentanoyl]amino]ethoxy]ethoxy]propanoic acid
CID 132246211
3-[2-(Acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid
CID 164517448
2-(9-Bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid
CID 164517452
(4R)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoic acid
CID 167147577

Frequently Asked Questions

What is the IUPAC name of 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid?
The IUPAC name of 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid (CID 164517449) is 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid.
What is the SMILES notation for 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid?
The canonical SMILES for 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid is CCC(=O)OCC1(CC(NC(=O)OCC2C3CCC#CCCC32)C(=O)O)CNCCN1CC(=O)O.
What is the InChIKey of 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid?
The InChIKey is HTFGIQPCBFLTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O8/c1-2-21(30)35-15-24(14-25-9-10-27(24)12-20(28)29)11-19(22(31)32)26-23(33)34-13-18-16-7-5-3-4-6-8-17(16)18/h16-19,25H,2,5-15H2,1H3,(H,26,33)(H,28,29)(H,31,32).
What are the key properties of 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid?
2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid has a molecular weight of 493.56 g/mol, XLogP of 0.68, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid is sourced from PubChem (CID 164517449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).