tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate

C22H33N2O4+ — CID 176967044

IUPACtert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate
SMILESC=C(CC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)[N+]1(C)CCOCC1
InChIInChI=1S/C22H32N2O4/c1-17(24(5)11-13-27-14-12-24)15-20(25)23-19(21(26)28-22(2,3)4)16-18-9-7-6-8-10-18/h6-10,19H,1,11-16H2,2-5H3/p+1/t19-/m0/s1
InChIKeyZEILFPMNPXBAKB-IBGZPJMESA-O
MW389.52 g/mol
LogP2.44
Rot. Bonds7

About tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate

tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate (PubChem CID 176967044) has the molecular formula C22H33N2O4+ and a molecular weight of 389.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate
PubChem CID176967044
Molecular FormulaC22H33N2O4+
Molecular Weight389.52 g/mol
Exact Mass389.24
IUPAC Nametert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate
SMILESC=C(CC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)[N+]1(C)CCOCC1
InChIInChI=1S/C22H32N2O4/c1-17(24(5)11-13-27-14-12-24)15-20(25)23-19(21(26)28-22(2,3)4)16-18-9-7-6-8-10-18/h6-10,19H,1,11-16H2,2-5H3/p+1/t19-/m0/s1
InChIKeyZEILFPMNPXBAKB-IBGZPJMESA-O
XLogP2.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2R)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 11130916
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
tert-butyl (2S)-2-[[2-(2,3-dihydro-1H-inden-2-ylamino)acetyl]amino]-3-phenylpropanoate;oxalic acid
CID 70445877
[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl] 2-methylprop-2-enoate
CID 101072328
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2S)-3-phenyl-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]propanoate
CID 102375366
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl (2S)-3-phenyl-2-(2-phenylethylcarbamoylamino)propanoate
CID 71507126
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate (CID 176967044) is tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate is C=C(CC(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)[N+]1(C)CCOCC1.
What is the InChIKey of tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate?
The InChIKey is ZEILFPMNPXBAKB-IBGZPJMESA-O. The full InChI is InChI=1S/C22H32N2O4/c1-17(24(5)11-13-27-14-12-24)15-20(25)23-19(21(26)28-22(2,3)4)16-18-9-7-6-8-10-18/h6-10,19H,1,11-16H2,2-5H3/p+1/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate?
tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate has a molecular weight of 389.52 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(4-methylmorpholin-4-ium-4-yl)but-3-enoylamino]-3-phenylpropanoate is sourced from PubChem (CID 176967044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).