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

C26H35F3N2O4Si — CID 87582272

IUPAC[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C26H35F3N2O4Si/c1-19(2)31(24(33)34)17-16-20(30-23(32)26(27,28)29)18-35-36(25(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20H,16-18H2,1-5H3,(H,30,32)(H,33,34)/t20-/m0/s1
InChIKeyZLTUKRSHRANTBU-FQEVSTJZSA-N
MW524.66 g/mol
LogP4.39
Rot. Bonds10

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

[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid (PubChem CID 87582272) has the molecular formula C26H35F3N2O4Si and a molecular weight of 524.66 g/mol. Its IUPAC name is [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid
PubChem CID87582272
Molecular FormulaC26H35F3N2O4Si
Molecular Weight524.66 g/mol
Exact Mass524.23
IUPAC Name[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C26H35F3N2O4Si/c1-19(2)31(24(33)34)17-16-20(30-23(32)26(27,28)29)18-35-36(25(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20H,16-18H2,1-5H3,(H,30,32)(H,33,34)/t20-/m0/s1
InChIKeyZLTUKRSHRANTBU-FQEVSTJZSA-N
XLogP4.39
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.66
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid?
The IUPAC name of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid (CID 87582272) is [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid is CC(C)N(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid?
The InChIKey is ZLTUKRSHRANTBU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H35F3N2O4Si/c1-19(2)31(24(33)34)17-16-20(30-23(32)26(27,28)29)18-35-36(25(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,19-20H,16-18H2,1-5H3,(H,30,32)(H,33,34)/t20-/m0/s1.
What are the key properties of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid?
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid has a molecular weight of 524.66 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 87582272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).