bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate

C23H18N6O4 — CID 10718031

IUPACbis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
SMILESO=C(C[C@H](Cc1ccccc1)C(=O)On1nnc2ccccc21)On1nnc2ccccc21
InChIInChI=1S/C23H18N6O4/c30-22(32-28-20-12-6-4-10-18(20)24-26-28)15-17(14-16-8-2-1-3-9-16)23(31)33-29-21-13-7-5-11-19(21)25-27-29/h1-13,17H,14-15H2/t17-/m0/s1
InChIKeyXYANAQNZXSCPPV-KRWDZBQOSA-N
MW442.44 g/mol
LogP2.04
Rot. Bonds7

About bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate

bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate (PubChem CID 10718031) has the molecular formula C23H18N6O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate.

Molecular Properties

Compound Namebis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
PubChem CID10718031
Molecular FormulaC23H18N6O4
Molecular Weight442.44 g/mol
Exact Mass442.14
IUPAC Namebis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
SMILESO=C(C[C@H](Cc1ccccc1)C(=O)On1nnc2ccccc21)On1nnc2ccccc21
InChIInChI=1S/C23H18N6O4/c30-22(32-28-20-12-6-4-10-18(20)24-26-28)15-17(14-16-8-2-1-3-9-16)23(31)33-29-21-13-7-5-11-19(21)25-27-29/h1-13,17H,14-15H2/t17-/m0/s1
InChIKeyXYANAQNZXSCPPV-KRWDZBQOSA-N
XLogP2.04
TPSA114.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate
CID 11114077
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
CID 11417792
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
4-O-(benzotriazol-1-yl) 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162505361
benzyl N-[(2R)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40650676
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083
diethyl (2S)-2-benzylbutanedioate
CID 24748926
benzyl N-[(2R)-2-(benzotriazole-1-carbonylamino)-3-phenylpropanoyl]carbamate
CID 26793026
methyl (3R)-4-amino-3-benzyl-4-oxobutanoate
CID 170449979
2-(benzotriazol-1-yloxy)-N-benzyl-N-tert-butylacetamide
CID 35932817

Frequently Asked Questions

What is the IUPAC name of bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate?
The IUPAC name of bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate (CID 10718031) is bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate.
What is the SMILES notation for bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate?
The canonical SMILES for bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate is O=C(C[C@H](Cc1ccccc1)C(=O)On1nnc2ccccc21)On1nnc2ccccc21.
What is the InChIKey of bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate?
The InChIKey is XYANAQNZXSCPPV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18N6O4/c30-22(32-28-20-12-6-4-10-18(20)24-26-28)15-17(14-16-8-2-1-3-9-16)23(31)33-29-21-13-7-5-11-19(21)25-27-29/h1-13,17H,14-15H2/t17-/m0/s1.
What are the key properties of bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate?
bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate has a molecular weight of 442.44 g/mol, XLogP of 2.04, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate is sourced from PubChem (CID 10718031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).