tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate

C25H36N2O7 — CID 11751900

IUPACtert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O7/c1-9-32-21(28)20(27(16-31-8)23(30)34-25(5,6)7)14-17-15-26(22(29)33-24(2,3)4)19-13-11-10-12-18(17)19/h10-13,15,20H,9,14,16H2,1-8H3/t20-/m0/s1
InChIKeyUFJPTDWXLJXVOD-FQEVSTJZSA-N
MW476.57 g/mol
LogP4.74
Rot. Bonds7

About tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate

tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate (PubChem CID 11751900) has the molecular formula C25H36N2O7 and a molecular weight of 476.57 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate
PubChem CID11751900
Molecular FormulaC25H36N2O7
Molecular Weight476.57 g/mol
Exact Mass476.25
IUPAC Nametert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate
SMILESCCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)N(COC)C(=O)OC(C)(C)C
InChIInChI=1S/C25H36N2O7/c1-9-32-21(28)20(27(16-31-8)23(30)34-25(5,6)7)14-17-15-26(22(29)33-24(2,3)4)19-13-11-10-12-18(17)19/h10-13,15,20H,9,14,16H2,1-8H3/t20-/m0/s1
InChIKeyUFJPTDWXLJXVOD-FQEVSTJZSA-N
XLogP4.74
TPSA96.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-hydroxyphenyl)ethyl (2S)-3-[1-(methoxymethyl)indol-3-yl]-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139978769
tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonyl-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]amino]hexanoic acid
CID 134231622
tert-butyl 3-[3-ethoxy-2-[ethyl-(2-nitrophenyl)sulfonylamino]-3-oxopropyl]indole-1-carboxylate
CID 175373900
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2S)-2-[formyl(methyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 166490237
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]methyl]indole-1-carboxylate
CID 11719273
tert-butyl 3-(2-ethoxycarbonylprop-2-enyl)indole-1-carboxylate
CID 138968343
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
(2R)-2-(methylamino)-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 175887125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate (CID 11751900) is tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate is CCOC(=O)[C@H](Cc1cn(C(=O)OC(C)(C)C)c2ccccc12)N(COC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate?
The InChIKey is UFJPTDWXLJXVOD-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H36N2O7/c1-9-32-21(28)20(27(16-31-8)23(30)34-25(5,6)7)14-17-15-26(22(29)33-24(2,3)4)19-13-11-10-12-18(17)19/h10-13,15,20H,9,14,16H2,1-8H3/t20-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate?
tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate has a molecular weight of 476.57 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-3-ethoxy-2-[methoxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]indole-1-carboxylate is sourced from PubChem (CID 11751900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).