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

C23H33N3O8 — CID 164517448

IUPAC3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)OCC1(CC(NC(=O)OCC2C3CCC#CCCC32)C(=O)O)CNCCN1CC(=O)O
InChIInChI=1S/C23H33N3O8/c1-15(27)34-14-23(13-24-8-9-26(23)11-20(28)29)10-19(21(30)31)25-22(32)33-12-18-16-6-4-2-3-5-7-17(16)18/h16-19,24H,4-14H2,1H3,(H,25,32)(H,28,29)(H,30,31)
InChIKeyXEGWIODQBMKBFH-UHFFFAOYSA-N
MW479.53 g/mol
LogP0.29
Rot. Bonds10

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

3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid (PubChem CID 164517448) has the molecular formula C23H33N3O8 and a molecular weight of 479.53 g/mol. Its IUPAC name is 3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid
PubChem CID164517448
Molecular FormulaC23H33N3O8
Molecular Weight479.53 g/mol
Exact Mass479.23
IUPAC Name3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid
SMILESCC(=O)OCC1(CC(NC(=O)OCC2C3CCC#CCCC32)C(=O)O)CNCCN1CC(=O)O
InChIInChI=1S/C23H33N3O8/c1-15(27)34-14-23(13-24-8-9-26(23)11-20(28)29)10-19(21(30)31)25-22(32)33-12-18-16-6-4-2-3-5-7-17(16)18/h16-19,24H,4-14H2,1H3,(H,25,32)(H,28,29)(H,30,31)
InChIKeyXEGWIODQBMKBFH-UHFFFAOYSA-N
XLogP0.29
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 50.29
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
2-(9-Bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(propanoyloxymethyl)piperazin-2-yl]propanoic acid
CID 164517449
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 3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid (CID 164517448) is 3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid is CC(=O)OCC1(CC(NC(=O)OCC2C3CCC#CCCC32)C(=O)O)CNCCN1CC(=O)O.
What is the InChIKey of 3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid?
The InChIKey is XEGWIODQBMKBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O8/c1-15(27)34-14-23(13-24-8-9-26(23)11-20(28)29)10-19(21(30)31)25-22(32)33-12-18-16-6-4-2-3-5-7-17(16)18/h16-19,24H,4-14H2,1H3,(H,25,32)(H,28,29)(H,30,31).
What are the key properties of 3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid?
3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid has a molecular weight of 479.53 g/mol, XLogP of 0.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(acetyloxymethyl)-1-(carboxymethyl)piperazin-2-yl]-2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 164517448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).