benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate

C27H37BrN2O2Si — CID 11785863

IUPACbenzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)c1cccc2c1c(Br)cn2[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37BrN2O2Si/c1-19(2)25(26(31)32-18-20-13-10-9-11-14-20)29(6)22-15-12-16-23-24(22)21(28)17-30(23)33(7,8)27(3,4)5/h9-17,19,25H,18H2,1-8H3/t25-/m0/s1
InChIKeyIFUFTWMZWVFDKU-VWLOTQADSA-N
MW529.60 g/mol
LogP7.46
Rot. Bonds7

About benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate

benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate (PubChem CID 11785863) has the molecular formula C27H37BrN2O2Si and a molecular weight of 529.60 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate
PubChem CID11785863
Molecular FormulaC27H37BrN2O2Si
Molecular Weight529.60 g/mol
Exact Mass528.18
IUPAC Namebenzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)c1cccc2c1c(Br)cn2[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H37BrN2O2Si/c1-19(2)25(26(31)32-18-20-13-10-9-11-14-20)29(6)22-15-12-16-23-24(22)21(28)17-30(23)33(7,8)27(3,4)5/h9-17,19,25H,18H2,1-8H3/t25-/m0/s1
InChIKeyIFUFTWMZWVFDKU-VWLOTQADSA-N
XLogP7.46
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate
CID 23249188
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
benzyl N-(3,3-dimethyl-1-pyrrolidin-1-ylbutan-2-yl)-N-methylcarbamate
CID 2758653
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 11689460
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[methyl(phenylmethoxycarbonyl)amino]butanoic acid
CID 159754279
benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate
CID 126567137

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate (CID 11785863) is benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)c1cccc2c1c(Br)cn2[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate?
The InChIKey is IFUFTWMZWVFDKU-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37BrN2O2Si/c1-19(2)25(26(31)32-18-20-13-10-9-11-14-20)29(6)22-15-12-16-23-24(22)21(28)17-30(23)33(7,8)27(3,4)5/h9-17,19,25H,18H2,1-8H3/t25-/m0/s1.
What are the key properties of benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate?
benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate has a molecular weight of 529.60 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 11785863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).