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

C27H37F3N2O4Si — CID 87582446

IUPAC[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C)C(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C27H37F3N2O4Si/c1-20(2)32(25(34)35)18-17-21(31(6)24(33)27(28,29)30)19-36-37(26(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21H,17-19H2,1-6H3,(H,34,35)/t21-/m0/s1
InChIKeyWQSRKNWFEZGYGJ-NRFANRHFSA-N
MW538.68 g/mol
LogP4.73
Rot. Bonds10

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

[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid (PubChem CID 87582446) has the molecular formula C27H37F3N2O4Si and a molecular weight of 538.68 g/mol. Its IUPAC name is [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid
PubChem CID87582446
Molecular FormulaC27H37F3N2O4Si
Molecular Weight538.68 g/mol
Exact Mass538.25
IUPAC Name[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid
SMILESCC(C)N(CC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)N(C)C(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C27H37F3N2O4Si/c1-20(2)32(25(34)35)18-17-21(31(6)24(33)27(28,29)30)19-36-37(26(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21H,17-19H2,1-6H3,(H,34,35)/t21-/m0/s1
InChIKeyWQSRKNWFEZGYGJ-NRFANRHFSA-N
XLogP4.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.68
LogP ≤ 54.73
H-Bond Donors ≤ 51
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-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid?
The IUPAC name of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid (CID 87582446) is [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid?
The canonical SMILES for [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(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)N(C)C(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid?
The InChIKey is WQSRKNWFEZGYGJ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H37F3N2O4Si/c1-20(2)32(25(34)35)18-17-21(31(6)24(33)27(28,29)30)19-36-37(26(3,4)5,22-13-9-7-10-14-22)23-15-11-8-12-16-23/h7-16,20-21H,17-19H2,1-6H3,(H,34,35)/t21-/m0/s1.
What are the key properties of [(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid?
[(3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid has a molecular weight of 538.68 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 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-[methyl-(2,2,2-trifluoroacetyl)amino]butyl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 87582446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).