benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate

C23H22N4O2 — CID 11417792

IUPACbenzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
SMILESC[C@@H](C(=O)On1nnc2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H22N4O2/c1-18(23(28)29-27-22-15-9-8-14-21(22)24-25-27)26(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15,18H,16-17H2,1H3/t18-/m0/s1
InChIKeyDJSOVWHOCNYNJP-SFHVURJKSA-N
MW386.46 g/mol
LogP3.48
Rot. Bonds7

About benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate

benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate (PubChem CID 11417792) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
PubChem CID11417792
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Namebenzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
SMILESC[C@@H](C(=O)On1nnc2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C23H22N4O2/c1-18(23(28)29-27-22-15-9-8-14-21(22)24-25-27)26(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15,18H,16-17H2,1H3/t18-/m0/s1
InChIKeyDJSOVWHOCNYNJP-SFHVURJKSA-N
XLogP3.48
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
2-(benzotriazol-1-yloxy)-N-benzyl-N-tert-butylacetamide
CID 35932817
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
CID 25192679
benzotriazol-1-yl (2S)-3-phenyl-2-(tritylamino)propanoate
CID 11114077
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
2-(benzotriazol-1-yloxy)-N-benzyl-N-(2-phenylethyl)acetamide
CID 7668531
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
2-(benzimidazol-1-yl)-N-benzyl-N-propan-2-ylacetamide
CID 16994989
benzotriazol-1-yl sulfanyl carbonate
CID 135280821

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate?
The IUPAC name of benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate (CID 11417792) is benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate.
What is the SMILES notation for benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate?
The canonical SMILES for benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate is C[C@@H](C(=O)On1nnc2ccccc21)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate?
The InChIKey is DJSOVWHOCNYNJP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-18(23(28)29-27-22-15-9-8-14-21(22)24-25-27)26(16-19-10-4-2-5-11-19)17-20-12-6-3-7-13-20/h2-15,18H,16-17H2,1H3/t18-/m0/s1.
What are the key properties of benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate?
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate has a molecular weight of 386.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate is sourced from PubChem (CID 11417792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).