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

C25H37N3O8 — CID 164517452

IUPAC2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid
SMILESCC(C)C(=O)OCC1(CC(NC(=O)OCC2C3CCC#CCCC32)C(=O)O)CNCCN1CC(=O)O
InChIInChI=1S/C25H37N3O8/c1-16(2)23(33)36-15-25(14-26-9-10-28(25)12-21(29)30)11-20(22(31)32)27-24(34)35-13-19-17-7-5-3-4-6-8-18(17)19/h16-20,26H,5-15H2,1-2H3,(H,27,34)(H,29,30)(H,31,32)
InChIKeyGGVJTJNYLMWBOL-UHFFFAOYSA-N
MW507.58 g/mol
LogP0.92
Rot. Bonds11

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

2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid (PubChem CID 164517452) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid
PubChem CID164517452
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid
SMILESCC(C)C(=O)OCC1(CC(NC(=O)OCC2C3CCC#CCCC32)C(=O)O)CNCCN1CC(=O)O
InChIInChI=1S/C25H37N3O8/c1-16(2)23(33)36-15-25(14-26-9-10-28(25)12-21(29)30)11-20(22(31)32)27-24(34)35-13-19-17-7-5-3-4-6-8-18(17)19/h16-20,26H,5-15H2,1-2H3,(H,27,34)(H,29,30)(H,31,32)
InChIKeyGGVJTJNYLMWBOL-UHFFFAOYSA-N
XLogP0.92
TPSA154.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid?
The IUPAC name of 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid (CID 164517452) is 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid.
What is the SMILES notation for 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid?
The canonical SMILES for 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid is CC(C)C(=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-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid?
The InChIKey is GGVJTJNYLMWBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-16(2)23(33)36-15-25(14-26-9-10-28(25)12-21(29)30)11-20(22(31)32)27-24(34)35-13-19-17-7-5-3-4-6-8-18(17)19/h16-20,26H,5-15H2,1-2H3,(H,27,34)(H,29,30)(H,31,32).
What are the key properties of 2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid?
2-(9-bicyclo[6.1.0]non-4-ynylmethoxycarbonylamino)-3-[1-(carboxymethyl)-2-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid has a molecular weight of 507.58 g/mol, XLogP of 0.92, 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-(2-methylpropanoyloxymethyl)piperazin-2-yl]propanoic acid is sourced from PubChem (CID 164517452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).