tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate

C23H40N2O5Si — CID 59684355

IUPACtert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESC[C@@H](CN(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H40N2O5Si/c1-18(24-20(26)28-16-19-13-11-10-12-14-19)15-25(21(27)30-22(2,3)4)17-29-31(8,9)23(5,6)7/h10-14,18H,15-17H2,1-9H3,(H,24,26)/t18-/m0/s1
InChIKeyANORVVTXSWIASA-SFHVURJKSA-N
MW452.67 g/mol
LogP5.52
Rot. Bonds8

About tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate

tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate (PubChem CID 59684355) has the molecular formula C23H40N2O5Si and a molecular weight of 452.67 g/mol. Its IUPAC name is tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate
PubChem CID59684355
Molecular FormulaC23H40N2O5Si
Molecular Weight452.67 g/mol
Exact Mass452.27
IUPAC Nametert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate
SMILESC[C@@H](CN(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C23H40N2O5Si/c1-18(24-20(26)28-16-19-13-11-10-12-14-19)15-25(21(27)30-22(2,3)4)17-29-31(8,9)23(5,6)7/h10-14,18H,15-17H2,1-9H3,(H,24,26)/t18-/m0/s1
InChIKeyANORVVTXSWIASA-SFHVURJKSA-N
XLogP5.52
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(phenylmethoxycarbonylamino)propyl]amino]acetate
CID 22727258
benzyl (2S)-3-[acetyloxymethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 170214413
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-[(2S,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]carbamate
CID 140747567
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxobutan-2-yl]carbamate
CID 175899923
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
methyl 3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70111006
benzyl N-(4-hydroxy-4-methylpentan-2-yl)carbamate
CID 131182059
tert-butyl (E,2R,3R)-3-methyl-2-(phenylmethoxycarbonylamino)hex-4-enoate
CID 101148266
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate (CID 59684355) is tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate is C[C@@H](CN(CO[Si](C)(C)C(C)(C)C)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate?
The InChIKey is ANORVVTXSWIASA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H40N2O5Si/c1-18(24-20(26)28-16-19-13-11-10-12-14-19)15-25(21(27)30-22(2,3)4)17-29-31(8,9)23(5,6)7/h10-14,18H,15-17H2,1-9H3,(H,24,26)/t18-/m0/s1.
What are the key properties of tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate?
tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate has a molecular weight of 452.67 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[tert-butyl(dimethyl)silyl]oxymethyl]-N-[(2S)-2-(phenylmethoxycarbonylamino)propyl]carbamate is sourced from PubChem (CID 59684355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).