[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate

C21H35NO5Si — CID 173310449

IUPAC[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate
SMILESCC(C)(C)OC(=O)NC(C(O)CCc1ccccc1)C(C[Si](C)(C)C)OC=O
InChIInChI=1S/C21H35NO5Si/c1-21(2,3)27-20(25)22-19(18(26-15-23)14-28(4,5)6)17(24)13-12-16-10-8-7-9-11-16/h7-11,15,17-19,24H,12-14H2,1-6H3,(H,22,25)
InChIKeyZKGXJIFBIHOQRN-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.75
Rot. Bonds10

About [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate

[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate (PubChem CID 173310449) has the molecular formula C21H35NO5Si and a molecular weight of 409.60 g/mol. Its IUPAC name is [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate.

Molecular Properties

Compound Name[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate
PubChem CID173310449
Molecular FormulaC21H35NO5Si
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Name[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate
SMILESCC(C)(C)OC(=O)NC(C(O)CCc1ccccc1)C(C[Si](C)(C)C)OC=O
InChIInChI=1S/C21H35NO5Si/c1-21(2,3)27-20(25)22-19(18(26-15-23)14-28(4,5)6)17(24)13-12-16-10-8-7-9-11-16/h7-11,15,17-19,24H,12-14H2,1-6H3,(H,22,25)
InChIKeyZKGXJIFBIHOQRN-UHFFFAOYSA-N
XLogP3.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-hydroxy-1-phenyl-4-trimethylsilylbutan-2-yl)carbamate
CID 19365126
3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 71245585
tert-butyl N-[(2S,3S)-3-hydroxy-6-phenylhexan-2-yl]carbamate
CID 10891701
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301
tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
CID 102465462
tert-butyl N-[2-hydroxy-1-[(3-hydroxy-1-phenylbutan-2-yl)amino]-4-phenylbutyl]carbamate
CID 173310727
tert-butyl N-[(2S,3R)-2-hydroxy-1-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-5-phenylpentan-3-yl]carbamate
CID 5327517
tert-butyl N-[1-(4-phenylbutan-2-ylamino)propan-2-yl]carbamate
CID 107247631
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
methyl (2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoate
CID 139813710

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate?
The IUPAC name of [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate (CID 173310449) is [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate.
What is the SMILES notation for [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate?
The canonical SMILES for [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate is CC(C)(C)OC(=O)NC(C(O)CCc1ccccc1)C(C[Si](C)(C)C)OC=O.
What is the InChIKey of [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate?
The InChIKey is ZKGXJIFBIHOQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO5Si/c1-21(2,3)27-20(25)22-19(18(26-15-23)14-28(4,5)6)17(24)13-12-16-10-8-7-9-11-16/h7-11,15,17-19,24H,12-14H2,1-6H3,(H,22,25).
What are the key properties of [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate?
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate has a molecular weight of 409.60 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-1-trimethylsilylhexan-2-yl] formate is sourced from PubChem (CID 173310449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).