[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate

C31H47NO4Si — CID 139093516

IUPAC[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H](C(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H47NO4Si/c1-24(2)30(36-29(34)20-19-25(3)33)28(23-35-37(7,8)31(4,5)6)32(21-26-15-11-9-12-16-26)22-27-17-13-10-14-18-27/h9-18,24,28,30H,19-23H2,1-8H3/t28-,30+/m1/s1
InChIKeyOKUXMECCHPAWKT-DGPALRBDSA-N
MW525.81 g/mol
LogP7.02
Rot. Bonds14

About [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate

[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate (PubChem CID 139093516) has the molecular formula C31H47NO4Si and a molecular weight of 525.81 g/mol. Its IUPAC name is [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate.

Molecular Properties

Compound Name[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate
PubChem CID139093516
Molecular FormulaC31H47NO4Si
Molecular Weight525.81 g/mol
Exact Mass525.33
IUPAC Name[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate
SMILESCC(=O)CCC(=O)O[C@@H](C(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C31H47NO4Si/c1-24(2)30(36-29(34)20-19-25(3)33)28(23-35-37(7,8)31(4,5)6)32(21-26-15-11-9-12-16-26)22-27-17-13-10-14-18-27/h9-18,24,28,30H,19-23H2,1-8H3/t28-,30+/m1/s1
InChIKeyOKUXMECCHPAWKT-DGPALRBDSA-N
XLogP7.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.81
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate?
The IUPAC name of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate (CID 139093516) is [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate.
What is the SMILES notation for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate?
The canonical SMILES for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate is CC(=O)CCC(=O)O[C@@H](C(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate?
The InChIKey is OKUXMECCHPAWKT-DGPALRBDSA-N. The full InChI is InChI=1S/C31H47NO4Si/c1-24(2)30(36-29(34)20-19-25(3)33)28(23-35-37(7,8)31(4,5)6)32(21-26-15-11-9-12-16-26)22-27-17-13-10-14-18-27/h9-18,24,28,30H,19-23H2,1-8H3/t28-,30+/m1/s1.
What are the key properties of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate?
[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate has a molecular weight of 525.81 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-2-(dibenzylamino)-4-methylpentan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 139093516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).