tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate

C23H33N2O4+ — CID 45101141

IUPACtert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)C[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H33N2O4/c1-22(2,3)28-20(26)14-25(15-21(27)29-23(4,5)6)13-17(25)11-16-12-24-19-10-8-7-9-18(16)19/h7-10,12,17,24H,11,13-15H2,1-6H3/q+1/t17-/m0/s1
InChIKeyCTCUKNKWXJENBV-KRWDZBQOSA-N
MW401.53 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate

tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate (PubChem CID 45101141) has the molecular formula C23H33N2O4+ and a molecular weight of 401.53 g/mol. Its IUPAC name is tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate
PubChem CID45101141
Molecular FormulaC23H33N2O4+
Molecular Weight401.53 g/mol
Exact Mass401.24
IUPAC Nametert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)C[C@@H]1Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H33N2O4/c1-22(2,3)28-20(26)14-25(15-21(27)29-23(4,5)6)13-17(25)11-16-12-24-19-10-8-7-9-18(16)19/h7-10,12,17,24H,11,13-15H2,1-6H3/q+1/t17-/m0/s1
InChIKeyCTCUKNKWXJENBV-KRWDZBQOSA-N
XLogP3.59
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-3-(1H-indol-3-yl)-2-methylpropanoate
CID 170617478
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tert-butyl 2,3-diamino-4-(1H-indol-3-yl)butanoate
CID 150349077
2-[(2R,5S,8R,11R,14S)-14-(hydroxymethyl)-8-(1H-indol-3-ylmethyl)-11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-(2-methylpropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
CID 10532503
tert-butyl 2-cyano-4-(1H-indol-3-yl)butanoate
CID 25135384
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] 2-(1H-indol-3-yl)acetate
CID 18335849
tert-butyl 2-[(2S)-2-(benzylsulfanylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate bromide
CID 45101065
(5R)-5-(1H-indol-3-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 58537717
tert-butyl 2-[(3R,6R,9S,12R,15S)-6-(1H-indol-3-ylmethyl)-12-methyl-9-(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadecan-3-yl]acetate
CID 10794174
tert-butyl (3S)-4-(2-hydroxyethylamino)-3-(1H-indol-3-ylmethyl)-4-oxobutanoate
CID 160543716
tert-butyl (2S)-1-(1H-indol-3-ylmethyl)piperidine-2-carboxylate
CID 110189012
tert-butyl 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]acetate
CID 10040581

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate (CID 45101141) is tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate is CC(C)(C)OC(=O)C[N+]1(CC(=O)OC(C)(C)C)C[C@@H]1Cc1c[nH]c2ccccc12.
What is the InChIKey of tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate?
The InChIKey is CTCUKNKWXJENBV-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H33N2O4/c1-22(2,3)28-20(26)14-25(15-21(27)29-23(4,5)6)13-17(25)11-16-12-24-19-10-8-7-9-18(16)19/h7-10,12,17,24H,11,13-15H2,1-6H3/q+1/t17-/m0/s1.
What are the key properties of tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate?
tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate has a molecular weight of 401.53 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2S)-2-(1H-indol-3-ylmethyl)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]aziridin-1-ium-1-yl]acetate is sourced from PubChem (CID 45101141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).