tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate

C17H23N3O3 — CID 155637501

IUPACtert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
SMILESCNC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)20-10-11(9-13(18)15(21)19-4)12-7-5-6-8-14(12)20/h5-8,10,13H,9,18H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyAYVOMPUXNGHAQJ-ZDUSSCGKSA-N
MW317.39 g/mol
LogP2.04
Rot. Bonds3

About tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate (PubChem CID 155637501) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
PubChem CID155637501
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Nametert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
SMILESCNC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12
InChIInChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)20-10-11(9-13(18)15(21)19-4)12-7-5-6-8-14(12)20/h5-8,10,13H,9,18H2,1-4H3,(H,19,21)/t13-/m0/s1
InChIKeyAYVOMPUXNGHAQJ-ZDUSSCGKSA-N
XLogP2.04
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 88559112
dimethyl 2-methoxy-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]propanedioate
CID 10572537
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]indole-1-carboxylate
CID 171397275
tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 167524860
tert-butyl 3-(3-hydroxybutyl)indole-1-carboxylate
CID 135013234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate (CID 155637501) is tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate is CNC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2ccccc12.
What is the InChIKey of tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate?
The InChIKey is AYVOMPUXNGHAQJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-17(2,3)23-16(22)20-10-11(9-13(18)15(21)19-4)12-7-5-6-8-14(12)20/h5-8,10,13H,9,18H2,1-4H3,(H,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate has a molecular weight of 317.39 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 155637501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).