tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C21H33N3O5 — CID 23281124

IUPACtert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O5/c1-14(16(25)15-12-10-9-11-13-15)24(8)17(22-18(26)28-20(2,3)4)23-19(27)29-21(5,6)7/h9-14,16,25H,1-8H3,(H,22,23,26,27)/t14-,16-/m0/s1
InChIKeyLQFJSBRJTFZYHF-HOCLYGCPSA-N
MW407.51 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 23281124) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID23281124
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Nametert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESC[C@@H]([C@H](O)c1ccccc1)N(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O5/c1-14(16(25)15-12-10-9-11-13-15)24(8)17(22-18(26)28-20(2,3)4)23-19(27)29-21(5,6)7/h9-14,16,25H,1-8H3,(H,22,23,26,27)/t14-,16-/m0/s1
InChIKeyLQFJSBRJTFZYHF-HOCLYGCPSA-N
XLogP3.86
TPSA100.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
1-(1-hydroxy-1-phenylpropan-2-yl)-1,3-dimethylurea
CID 23264849
tert-butyl N-[2-[(2-hydroxy-1,2-diphenylethyl)-methylamino]-2-oxoethyl]carbamate
CID 123313324
tert-butyl (NE)-N-[diethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11099097
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl N-[(2R,3S)-3-hydroxy-5-[[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-5-oxo-1-phenylpentan-2-yl]-N-methylcarbamate
CID 51031967
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide;N-[(2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylbenzamide
CID 158962259
tert-butyl 2-(dimethylamino)-3-hydroxy-3-phenylpropanoate
CID 24977280
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
CID 123191301
(2S,3S)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2,4,4-tetramethyl-3-phenylpentanamide
CID 102384841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 23281124) is tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is C[C@@H]([C@H](O)c1ccccc1)N(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is LQFJSBRJTFZYHF-HOCLYGCPSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-14(16(25)15-12-10-9-11-13-15)24(8)17(22-18(26)28-20(2,3)4)23-19(27)29-21(5,6)7/h9-14,16,25H,1-8H3,(H,22,23,26,27)/t14-,16-/m0/s1.
What are the key properties of tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 407.51 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 23281124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).