1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea

C31H52N2O3Si2 — CID 59032210

IUPAC1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C31H52N2O3Si2/c1-30(2,3)37(7,8)35-23-27(21-25-17-13-11-14-18-25)32-29(34)33-28(22-26-19-15-12-16-20-26)24-36-38(9,10)31(4,5)6/h11-20,27-28H,21-24H2,1-10H3,(H2,32,33,34)/t27-,28-/m1/s1
InChIKeyBKIPPIHSOCQJBT-VSGBNLITSA-N
MW556.94 g/mol
LogP7.55
Rot. Bonds12

About 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea

1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea (PubChem CID 59032210) has the molecular formula C31H52N2O3Si2 and a molecular weight of 556.94 g/mol. Its IUPAC name is 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea.

Molecular Properties

Compound Name1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea
PubChem CID59032210
Molecular FormulaC31H52N2O3Si2
Molecular Weight556.94 g/mol
Exact Mass556.35
IUPAC Name1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea
SMILESCC(C)(C)[Si](C)(C)OC[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C31H52N2O3Si2/c1-30(2,3)37(7,8)35-23-27(21-25-17-13-11-14-18-25)32-29(34)33-28(22-26-19-15-12-16-20-26)24-36-38(9,10)31(4,5)6/h11-20,27-28H,21-24H2,1-10H3,(H2,32,33,34)/t27-,28-/m1/s1
InChIKeyBKIPPIHSOCQJBT-VSGBNLITSA-N
XLogP7.55
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.94
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Urea, N-(1-phenylethyl)-N'-(3-(triethoxysilyl)propyl)-
CID 111951
N'-Cyclohexyl-N-(1-hydroxy-3-phenylpropan-2-yl)carbamimidic acid
CID 209000
1-[(R)-1-Phenylethyl]-3-[3-(triethoxysilyl)propyl]urea
CID 20746337
Urea, 1-butyl-3-(alpha-(hydroxymethyl)phenethyl)-
CID 205360
1-[(1S)-1-phenylethyl]-3-(3-triethoxysilylpropyl)urea
CID 20746338
N-[1-phenyl-3-tri(propan-2-yl)silyloxypropan-2-yl]cyclohexanecarboxamide
CID 138970075
1-[2-(tert-Butyldimethylsilanyloxy)-2-phenylethyl]-3-ethylurea
CID 139253381
1-[3-[Tert-butyl(dimethyl)silyl]oxypropyl]-3-(2-phenylethyl)urea
CID 155933037
1-[2-(3,5-Difluorophenyl)ethyl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 110911386
3-[2-(2,4-Difluorophenyl)ethyl]-1-(1-methoxy-3-phenylpropan-2-yl)-1-methylurea
CID 119045886
3-[2-(2,5-Difluorophenyl)ethyl]-1-(1-methoxy-3-phenylpropan-2-yl)-1-methylurea
CID 119045915
3-[2-(2,5-difluorophenyl)ethyl]-1-[(2R)-1-methoxy-3-phenylpropan-2-yl]-1-methylurea
CID 124844294

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea?
The IUPAC name of 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea (CID 59032210) is 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea.
What is the SMILES notation for 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea?
The canonical SMILES for 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea is CC(C)(C)[Si](C)(C)OC[C@@H](Cc1ccccc1)NC(=O)N[C@@H](CO[Si](C)(C)C(C)(C)C)Cc1ccccc1.
What is the InChIKey of 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea?
The InChIKey is BKIPPIHSOCQJBT-VSGBNLITSA-N. The full InChI is InChI=1S/C31H52N2O3Si2/c1-30(2,3)37(7,8)35-23-27(21-25-17-13-11-14-18-25)32-29(34)33-28(22-26-19-15-12-16-20-26)24-36-38(9,10)31(4,5)6/h11-20,27-28H,21-24H2,1-10H3,(H2,32,33,34)/t27-,28-/m1/s1.
What are the key properties of 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea?
1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea has a molecular weight of 556.94 g/mol, XLogP of 7.55, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropan-2-yl]urea is sourced from PubChem (CID 59032210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).