tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate

C27H49NO3Sn — CID 177443507

IUPACtert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate
SMILESCCCC[Sn](CCCC)(CCCC)C(C)N(C(=O)OC(C)(C)C)[C@H](CO)c1ccccc1
InChIInChI=1S/C15H22NO3.3C4H9.Sn/c1-5-16(14(18)19-15(2,3)4)13(11-17)12-9-7-6-8-10-12;3*1-3-4-2;/h5-10,13,17H,11H2,1-4H3;3*1,3-4H2,2H3;/t13-;;;;/m1..../s1
InChIKeyXNCVUYDOQULTOF-SVZPRBGCSA-N
MW554.40 g/mol
LogP7.73
Rot. Bonds14

About tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate

tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate (PubChem CID 177443507) has the molecular formula C27H49NO3Sn and a molecular weight of 554.40 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate
PubChem CID177443507
Molecular FormulaC27H49NO3Sn
Molecular Weight554.40 g/mol
Exact Mass555.27
IUPAC Nametert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate
SMILESCCCC[Sn](CCCC)(CCCC)C(C)N(C(=O)OC(C)(C)C)[C@H](CO)c1ccccc1
InChIInChI=1S/C15H22NO3.3C4H9.Sn/c1-5-16(14(18)19-15(2,3)4)13(11-17)12-9-7-6-8-10-12;3*1-3-4-2;/h5-10,13,17H,11H2,1-4H3;3*1,3-4H2,2H3;/t13-;;;;/m1..../s1
InChIKeyXNCVUYDOQULTOF-SVZPRBGCSA-N
XLogP7.73
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.40
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[1-[butan-2-yl-[2-oxo-2-(pentylamino)-1-phenylethyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
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tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-yloxycarbonylamino)propanoyl]-[(1R)-2-hydroxy-1-phenylethyl]amino]propanoyl]amino]propanoate
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ethyl (2R,3R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-phenylbutanoate
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tert-butyl N-(2-methyl-3-oxo-1-phenylheptyl)carbamate
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tert-butyl N-(2-hydroxy-1-phenylethyl)-N-[3-oxo-3-(phenylmethoxyamino)propyl]carbamate
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CID 156681988
tert-butyl N-[2-[butyl(methyl)amino]-2-oxo-1-phenylethyl]carbamate
CID 110415926
(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropyl]amino]propanoyl]amino]propanoic acid
CID 163856742
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate (CID 177443507) is tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate is CCCC[Sn](CCCC)(CCCC)C(C)N(C(=O)OC(C)(C)C)[C@H](CO)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate?
The InChIKey is XNCVUYDOQULTOF-SVZPRBGCSA-N. The full InChI is InChI=1S/C15H22NO3.3C4H9.Sn/c1-5-16(14(18)19-15(2,3)4)13(11-17)12-9-7-6-8-10-12;3*1-3-4-2;/h5-10,13,17H,11H2,1-4H3;3*1,3-4H2,2H3;/t13-;;;;/m1..../s1.
What are the key properties of tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate?
tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate has a molecular weight of 554.40 g/mol, XLogP of 7.73, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-hydroxy-1-phenylethyl]-N-(1-tributylstannylethyl)carbamate is sourced from PubChem (CID 177443507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).