benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

C23H20N4O3 — CID 12995544

IUPACbenzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)n1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C23H20N4O3/c28-22(27-21-14-8-7-13-19(21)25-26-27)20(15-17-9-3-1-4-10-17)24-23(29)30-16-18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,24,29)/t20-/m0/s1
InChIKeyYKOJLKRZEWWYIH-FQEVSTJZSA-N
MW400.44 g/mol
LogP3.61
Rot. Bonds6

About benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 12995544) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID12995544
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Namebenzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)n1nnc2ccccc21)OCc1ccccc1
InChIInChI=1S/C23H20N4O3/c28-22(27-21-14-8-7-13-19(21)25-26-27)20(15-17-9-3-1-4-10-17)24-23(29)30-16-18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,24,29)/t20-/m0/s1
InChIKeyYKOJLKRZEWWYIH-FQEVSTJZSA-N
XLogP3.61
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate (CID 12995544) is benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)n1nnc2ccccc21)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is YKOJLKRZEWWYIH-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20N4O3/c28-22(27-21-14-8-7-13-19(21)25-26-27)20(15-17-9-3-1-4-10-17)24-23(29)30-16-18-11-5-2-6-12-18/h1-14,20H,15-16H2,(H,24,29)/t20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate?
benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 400.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(benzotriazol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 12995544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).