tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate

C22H36N2O3 — CID 70004571

IUPACtert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate
SMILESCN[C@@H](CC(=O)OC(C)(C)C)/C(=N/c1ccc(C(C)C)cc1)OC(C)(C)C
InChIInChI=1S/C22H36N2O3/c1-15(2)16-10-12-17(13-11-16)24-20(27-22(6,7)8)18(23-9)14-19(25)26-21(3,4)5/h10-13,15,18,23H,14H2,1-9H3/b24-20-/t18-/m0/s1
InChIKeyIVWMDOBUHMTJCX-FCFMXISVSA-N
MW376.54 g/mol
LogP4.97
Rot. Bonds6

About tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate

tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate (PubChem CID 70004571) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate
PubChem CID70004571
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Nametert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate
SMILESCN[C@@H](CC(=O)OC(C)(C)C)/C(=N/c1ccc(C(C)C)cc1)OC(C)(C)C
InChIInChI=1S/C22H36N2O3/c1-15(2)16-10-12-17(13-11-16)24-20(27-22(6,7)8)18(23-9)14-19(25)26-21(3,4)5/h10-13,15,18,23H,14H2,1-9H3/b24-20-/t18-/m0/s1
InChIKeyIVWMDOBUHMTJCX-FCFMXISVSA-N
XLogP4.97
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
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

(2S)-2-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 134129434
tert-butyl (2S)-2-(methylamino)-4-oxo-4-(4-propan-2-ylanilino)butanoate
CID 139981107
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-propan-2-ylphenyl)propanoate
CID 7062319
1-O-(2-anilinoacetyl) 4-O-tert-butyl (2S)-2-(methylamino)butanedioate
CID 57215821
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774
3-(methylamino)-4-oxo-4-(4-propan-2-ylphenyl)butanoic acid
CID 82322375
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl N-[[4-oxo-4-(4-propan-2-ylanilino)butan-2-ylidene]amino]carbamate
CID 4566860
tert-butyl 3-(4-fluoro-3-nitrosophenyl)butanoate
CID 158354127

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate?
The IUPAC name of tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate (CID 70004571) is tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate?
The canonical SMILES for tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate is CN[C@@H](CC(=O)OC(C)(C)C)/C(=N/c1ccc(C(C)C)cc1)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate?
The InChIKey is IVWMDOBUHMTJCX-FCFMXISVSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-15(2)16-10-12-17(13-11-16)24-20(27-22(6,7)8)18(23-9)14-19(25)26-21(3,4)5/h10-13,15,18,23H,14H2,1-9H3/b24-20-/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate?
tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate has a molecular weight of 376.54 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(methylamino)-4-[(2-methylpropan-2-yl)oxy]-4-(4-propan-2-ylphenyl)iminobutanoate is sourced from PubChem (CID 70004571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).