benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate

C25H26N4O2 — CID 102301802

IUPACbenzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)On1nnc2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26N4O2/c1-19(2)24(25(30)31-29-23-16-10-9-15-22(23)26-27-29)28(17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-16,19,24H,17-18H2,1-2H3/t24-/m0/s1
InChIKeyFSCQLKAVKPKIII-DEOSSOPVSA-N
MW414.51 g/mol
LogP4.11
Rot. Bonds8

About benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate

benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate (PubChem CID 102301802) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate.

Molecular Properties

Compound Namebenzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate
PubChem CID102301802
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Namebenzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)On1nnc2ccccc21)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H26N4O2/c1-19(2)24(25(30)31-29-23-16-10-9-15-22(23)26-27-29)28(17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-16,19,24H,17-18H2,1-2H3/t24-/m0/s1
InChIKeyFSCQLKAVKPKIII-DEOSSOPVSA-N
XLogP4.11
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.11
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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Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate?
The IUPAC name of benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate (CID 102301802) is benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate.
What is the SMILES notation for benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate?
The canonical SMILES for benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate is CC(C)[C@@H](C(=O)On1nnc2ccccc21)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate?
The InChIKey is FSCQLKAVKPKIII-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-19(2)24(25(30)31-29-23-16-10-9-15-22(23)26-27-29)28(17-20-11-5-3-6-12-20)18-21-13-7-4-8-14-21/h3-16,19,24H,17-18H2,1-2H3/t24-/m0/s1.
What are the key properties of benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate?
benzotriazol-1-yl (2S)-2-(dibenzylamino)-3-methylbutanoate has a molecular weight of 414.51 g/mol, XLogP of 4.11, 8 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)-3-methylbutanoate is sourced from PubChem (CID 102301802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).