2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

C29H41NO5Si — CID 59676866

IUPAC2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](CC(=O)O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41NO5Si/c1-28(2,3)34-27(33)30-24-19-21(20-26(31)32)17-18-25(24)35-36(29(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,24-25H,17-20H2,1-6H3,(H,30,33)(H,31,32)/t21-,24+,25+/m0/s1
InChIKeyGXJOIJGSWQALDN-FTBPSBKWSA-N
MW511.74 g/mol
LogP5.10
Rot. Bonds7

About 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid

2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (PubChem CID 59676866) has the molecular formula C29H41NO5Si and a molecular weight of 511.74 g/mol. Its IUPAC name is 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
PubChem CID59676866
Molecular FormulaC29H41NO5Si
Molecular Weight511.74 g/mol
Exact Mass511.28
IUPAC Name2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](CC(=O)O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H41NO5Si/c1-28(2,3)34-27(33)30-24-19-21(20-26(31)32)17-18-25(24)35-36(29(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,24-25H,17-20H2,1-6H3,(H,30,33)(H,31,32)/t21-,24+,25+/m0/s1
InChIKeyGXJOIJGSWQALDN-FTBPSBKWSA-N
XLogP5.10
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.74
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The IUPAC name of 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid (CID 59676866) is 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CC(=O)O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
The InChIKey is GXJOIJGSWQALDN-FTBPSBKWSA-N. The full InChI is InChI=1S/C29H41NO5Si/c1-28(2,3)34-27(33)30-24-19-21(20-26(31)32)17-18-25(24)35-36(29(4,5)6,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,21,24-25H,17-20H2,1-6H3,(H,30,33)(H,31,32)/t21-,24+,25+/m0/s1.
What are the key properties of 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid?
2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid has a molecular weight of 511.74 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]acetic acid is sourced from PubChem (CID 59676866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).