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

C27H38N2O2Si — CID 23249188

IUPACbenzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)N(C)c1cccc2c1ccn2[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H38N2O2Si/c1-20(2)25(26(30)31-19-21-13-10-9-11-14-21)28(6)23-15-12-16-24-22(23)17-18-29(24)32(7,8)27(3,4)5/h9-18,20,25H,19H2,1-8H3
InChIKeyKQPOPHPNHOYPMZ-UHFFFAOYSA-N
MW450.70 g/mol
LogP6.70
Rot. Bonds7

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

benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate (PubChem CID 23249188) has the molecular formula C27H38N2O2Si and a molecular weight of 450.70 g/mol. Its IUPAC name is benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate
PubChem CID23249188
Molecular FormulaC27H38N2O2Si
Molecular Weight450.70 g/mol
Exact Mass450.27
IUPAC Namebenzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate
SMILESCC(C)C(C(=O)OCc1ccccc1)N(C)c1cccc2c1ccn2[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H38N2O2Si/c1-20(2)25(26(30)31-19-21-13-10-9-11-14-21)28(6)23-15-12-16-24-22(23)17-18-29(24)32(7,8)27(3,4)5/h9-18,20,25H,19H2,1-8H3
InChIKeyKQPOPHPNHOYPMZ-UHFFFAOYSA-N
XLogP6.70
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 56.70
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 (2S)-2-[[3-bromo-1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate
CID 11785863
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 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate
CID 123212209
benzyl N-(3,3-dimethylbutan-2-yl)-N-methylcarbamate
CID 130159197
3,3-dimethyl-2-phenylmethoxycarbonylbutanoic acid
CID 22111780
(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
benzyl (4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-3-oxohexanoate
CID 59211797

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate?
The IUPAC name of benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate (CID 23249188) is benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate?
The canonical SMILES for benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate is CC(C)C(C(=O)OCc1ccccc1)N(C)c1cccc2c1ccn2[Si](C)(C)C(C)(C)C.
What is the InChIKey of benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate?
The InChIKey is KQPOPHPNHOYPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2Si/c1-20(2)25(26(30)31-19-21-13-10-9-11-14-21)28(6)23-15-12-16-24-22(23)17-18-29(24)32(7,8)27(3,4)5/h9-18,20,25H,19H2,1-8H3.
What are the key properties of benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate?
benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate has a molecular weight of 450.70 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[1-[tert-butyl(dimethyl)silyl]indol-4-yl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 23249188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).