tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C21H30N2O6 — CID 68832286

IUPACtert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCc2cc(O)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O6/c1-20(2,3)28-18(26)15(22-19(27)29-21(4,5)6)12-17(25)23-10-9-13-11-14(24)7-8-16(13)23/h7-8,11,15,24H,9-10,12H2,1-6H3,(H,22,27)
InChIKeyXMUJGOCVFLSRJQ-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.91
Rot. Bonds4

About tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 68832286) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
PubChem CID68832286
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Nametert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCc2cc(O)ccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O6/c1-20(2,3)28-18(26)15(22-19(27)29-21(4,5)6)12-17(25)23-10-9-13-11-14(24)7-8-16(13)23/h7-8,11,15,24H,9-10,12H2,1-6H3,(H,22,27)
InChIKeyXMUJGOCVFLSRJQ-UHFFFAOYSA-N
XLogP2.91
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate with MolForge

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Related Compounds

tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-(2-phenylethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68832071
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[[4-phenylmethoxy-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68830660
tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
CID 140545431
methyl 3-[1-(2,6-dichlorobenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68842560
tert-butyl N-[(2S)-1-(5-bromo-2,3-dihydroindol-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 131729799
tert-butyl (3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-[(4-phenylphenyl)methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 58020635
tert-butyl (2S)-3-(5-hydroxy-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 177279820
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-[5-(4-propan-2-ylcyclohexyl)oxy-2,3-dihydroindol-1-yl]butanoate
CID 70792275
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pentanoate
CID 156857843
methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 57065877
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-propyl-2,3-dihydroindol-5-yl)propanoic acid
CID 170881630

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The IUPAC name of tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 68832286) is tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The canonical SMILES for tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)NC(CC(=O)N1CCc2cc(O)ccc21)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
The InChIKey is XMUJGOCVFLSRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-20(2,3)28-18(26)15(22-19(27)29-21(4,5)6)12-17(25)23-10-9-13-11-14(24)7-8-16(13)23/h7-8,11,15,24H,9-10,12H2,1-6H3,(H,22,27).
What are the key properties of tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?
tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 406.48 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-hydroxy-2,3-dihydroindol-1-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 68832286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).