tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate

C30H43F3N2O4Si — CID 58006786

IUPACtert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C30H43F3N2O4Si/c1-22(2)35(27(37)39-28(3,4)5)20-19-23(34-26(36)30(31,32)33)21-38-40(29(6,7)8,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3,(H,34,36)/t23-/m0/s1
InChIKeyDDDKUYIDMVEJDS-QHCPKHFHSA-N
MW580.76 g/mol
LogP5.65
Rot. Bonds10

About tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate

tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate (PubChem CID 58006786) has the molecular formula C30H43F3N2O4Si and a molecular weight of 580.76 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate
PubChem CID58006786
Molecular FormulaC30H43F3N2O4Si
Molecular Weight580.76 g/mol
Exact Mass580.29
IUPAC Nametert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate
SMILESCC(C)N(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C30H43F3N2O4Si/c1-22(2)35(27(37)39-28(3,4)5)20-19-23(34-26(36)30(31,32)33)21-38-40(29(6,7)8,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3,(H,34,36)/t23-/m0/s1
InChIKeyDDDKUYIDMVEJDS-QHCPKHFHSA-N
XLogP5.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 55.65
H-Bond Donors ≤ 51
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 tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate (CID 58006786) is tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate is CC(C)N(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate?
The InChIKey is DDDKUYIDMVEJDS-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H43F3N2O4Si/c1-22(2)35(27(37)39-28(3,4)5)20-19-23(34-26(36)30(31,32)33)21-38-40(29(6,7)8,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,22-23H,19-21H2,1-8H3,(H,34,36)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate?
tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate has a molecular weight of 580.76 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 58006786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).