(2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide

C21H26N2O3 — CID 12065097

IUPAC(2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide
SMILESCC(C)(C)OC(=O)N[C@H](/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)22-19(14-17-10-6-4-7-11-17)16-23(25)15-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,24)/b23-16-/t19-/m0/s1
InChIKeyGZRDUYJDOJQEAV-QSSXUJFUSA-N
MW354.45 g/mol
LogP3.90
Rot. Bonds6

About (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide

(2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide (PubChem CID 12065097) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide
PubChem CID12065097
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide
SMILESCC(C)(C)OC(=O)N[C@H](/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)22-19(14-17-10-6-4-7-11-17)16-23(25)15-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,24)/b23-16-/t19-/m0/s1
InChIKeyGZRDUYJDOJQEAV-QSSXUJFUSA-N
XLogP3.90
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
Carbamic acid, (1-phenylethyl)-, 1,1-dimethylethyl ester
CID 591298
3-Pyridinecarboxaldehyde, 1,2,5,6-tetrahydro-1-((((1-phenylethyl)amino)carbonyl)oxy)-, 3-(O-methyloxime), (R-(E))-
CID 9588830
3-Pyridinecarboxaldehyde, 1,2,5,6-tetrahydro-1-((((1-phenylethyl)amino)carbonyl)oxy)-, 3-(O-methyloxime), (S-(E))-
CID 9588831
tert-butyl N-(2-amino-2-phenylethyl)carbamate
CID 2771847
tert-butyl N-(4-amino-4-phenylbutyl)carbamate
CID 16795070
tert-butyl N-((2R)-2-amino-2-phenylethyl)carbamate
CID 20728605
tert-butyl N-[(1S)-3-amino-1-phenylpropyl]carbamate
CID 26188507
Tert-butyl N-[(1R)-3-amino-1-phenylpropyl]carbamate
CID 26188509
(S)-tert-Butyl (2-amino-2-phenylethyl)carbamate
CID 40638945
Tert-butyl (1-amino-1-phenylpropan-2-yl)carbamate
CID 70079471
Carbamic acid, [(1R)-1-phenyl-2-propenyl]-, 1,1-dimethylethyl ester
CID 11333759

Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide?
The IUPAC name of (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide (CID 12065097) is (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide.
What is the SMILES notation for (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide?
The canonical SMILES for (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide is CC(C)(C)OC(=O)N[C@H](/C=[N+](\[O-])Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide?
The InChIKey is GZRDUYJDOJQEAV-QSSXUJFUSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-21(2,3)26-20(24)22-19(14-17-10-6-4-7-11-17)16-23(25)15-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3,(H,22,24)/b23-16-/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide?
(2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide has a molecular weight of 354.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-1-imine oxide is sourced from PubChem (CID 12065097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).