tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate

C29H44N2O5Si — CID 58913170

IUPACtert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1cccc(NC(=O)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c1
InChIInChI=1S/C29H44N2O5Si/c1-20(30-27(33)35-28(3,4)5)21(2)34-19-22-12-11-13-24(18-22)31-26(32)23-14-16-25(17-15-23)36-37(9,10)29(6,7)8/h11-18,20-21H,19H2,1-10H3,(H,30,33)(H,31,32)/t20-,21-/m1/s1
InChIKeyRBYQVNVNPPEQMG-NHCUHLMSSA-N
MW528.77 g/mol
LogP7.14
Rot. Bonds9

About tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate

tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate (PubChem CID 58913170) has the molecular formula C29H44N2O5Si and a molecular weight of 528.77 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate
PubChem CID58913170
Molecular FormulaC29H44N2O5Si
Molecular Weight528.77 g/mol
Exact Mass528.30
IUPAC Nametert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1cccc(NC(=O)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c1
InChIInChI=1S/C29H44N2O5Si/c1-20(30-27(33)35-28(3,4)5)21(2)34-19-22-12-11-13-24(18-22)31-26(32)23-14-16-25(17-15-23)36-37(9,10)29(6,7)8/h11-18,20-21H,19H2,1-10H3,(H,30,33)(H,31,32)/t20-,21-/m1/s1
InChIKeyRBYQVNVNPPEQMG-NHCUHLMSSA-N
XLogP7.14
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate;tert-butyl N-[(2R,3R)-3-[[3-[(4-hydroxybenzoyl)amino]phenyl]methoxy]butan-2-yl]carbamate
CID 91385279
ditert-butyl (2S,3S)-2-[[3-[(4-bromobenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 66658643
ditert-butyl (3S)-2-[[3-[(4-ethenylbenzoyl)amino]phenyl]methoxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 140529812
tert-butyl N-[(2S)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]propan-2-yl]carbamate
CID 175230799
benzyl N-[3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515500
methyl (2S)-3-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10597663
N-(3-methylphenyl)-4-(propan-2-yloxymethyl)benzamide
CID 8573875
tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
CID 55978873
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106
tert-butyl N-[3-[[3-[(4-bromobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921201
N-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-4-(3-hydroxypropoxy)benzamide
CID 134941315
tert-butyl N-[3-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]carbamate
CID 75393116

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate (CID 58913170) is tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1cccc(NC(=O)c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate?
The InChIKey is RBYQVNVNPPEQMG-NHCUHLMSSA-N. The full InChI is InChI=1S/C29H44N2O5Si/c1-20(30-27(33)35-28(3,4)5)21(2)34-19-22-12-11-13-24(18-22)31-26(32)23-14-16-25(17-15-23)36-37(9,10)29(6,7)8/h11-18,20-21H,19H2,1-10H3,(H,30,33)(H,31,32)/t20-,21-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate?
tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate has a molecular weight of 528.77 g/mol, XLogP of 7.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-3-[[3-[[4-[tert-butyl(dimethyl)silyl]oxybenzoyl]amino]phenyl]methoxy]butan-2-yl]carbamate is sourced from PubChem (CID 58913170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).