tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate

C20H27BrN2O4 — CID 11316587

IUPACtert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2c(Br)cccc12
InChIInChI=1S/C20H27BrN2O4/c1-19(2,3)26-17(24)15(22)10-12-11-23(18(25)27-20(4,5)6)16-13(12)8-7-9-14(16)21/h7-9,11,15H,10,22H2,1-6H3/t15-/m0/s1
InChIKeyQRNSKSFHMLVXMU-HNNXBMFYSA-N
MW439.35 g/mol
LogP4.40
Rot. Bonds3

About tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate

tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate (PubChem CID 11316587) has the molecular formula C20H27BrN2O4 and a molecular weight of 439.35 g/mol. Its IUPAC name is tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate
PubChem CID11316587
Molecular FormulaC20H27BrN2O4
Molecular Weight439.35 g/mol
Exact Mass438.12
IUPAC Nametert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2c(Br)cccc12
InChIInChI=1S/C20H27BrN2O4/c1-19(2,3)26-17(24)15(22)10-12-11-23(18(25)27-20(4,5)6)16-13(12)8-7-9-14(16)21/h7-9,11,15H,10,22H2,1-6H3/t15-/m0/s1
InChIKeyQRNSKSFHMLVXMU-HNNXBMFYSA-N
XLogP4.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2-amino-3-methoxy-3-oxopropyl)indole-1-carboxylate
CID 11267120
tert-butyl 3-[(2S)-2-amino-3-(methylamino)-3-oxopropyl]indole-1-carboxylate
CID 155637501
(2S)-2-amino-3-[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 162691889
tert-butyl 3-[(2S)-3-amino-2-methyl-3-oxopropyl]indole-1-carboxylate
CID 134493069
tert-butyl (2R)-2-amino-3-(2-methylphenyl)propanoate
CID 134989278
tert-butyl formate;tert-butyl 3-(2-methylpropyl)indole-1-carboxylate
CID 142373045
tert-butyl (2S)-2-amino-3-(2-chlorophenyl)propanoate
CID 54222459
tert-butyl 6-bromo-3-[(2S)-2-[(2-chloroacetyl)amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]indole-1-carboxylate
CID 134884309
tert-butyl 3-(aminomethyl)indole-1-carboxylate
CID 10999341
tert-butyl 3-bromo-7-phenylmethoxyindole-1-carboxylate
CID 44717060
tert-butyl 3-(2-formamidopropyl)indole-1-carboxylate
CID 166490368
tert-butyl 2-amino-3-(2,6-dimethylphenyl)propanoate
CID 83225158

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate (CID 11316587) is tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate is CC(C)(C)OC(=O)[C@@H](N)Cc1cn(C(=O)OC(C)(C)C)c2c(Br)cccc12.
What is the InChIKey of tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate?
The InChIKey is QRNSKSFHMLVXMU-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27BrN2O4/c1-19(2,3)26-17(24)15(22)10-12-11-23(18(25)27-20(4,5)6)16-13(12)8-7-9-14(16)21/h7-9,11,15H,10,22H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate?
tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate has a molecular weight of 439.35 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-7-bromoindole-1-carboxylate is sourced from PubChem (CID 11316587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).