tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate

C31H41F3N2O5Si — CID 11850987

IUPACtert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate
SMILESC=C(C)C[C@@H](NC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C31H41F3N2O5Si/c1-21(2)19-24(27(38)41-29(3,4)5)35-26(37)25(36-28(39)31(32,33)34)20-40-42(30(6,7)8,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-25H,1,19-20H2,2-8H3,(H,35,37)(H,36,39)/t24-,25+/m1/s1
InChIKeyDHTATZILDXNCQI-RPBOFIJWSA-N
MW606.76 g/mol
LogP4.40
Rot. Bonds11

About tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate

tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate (PubChem CID 11850987) has the molecular formula C31H41F3N2O5Si and a molecular weight of 606.76 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate
PubChem CID11850987
Molecular FormulaC31H41F3N2O5Si
Molecular Weight606.76 g/mol
Exact Mass606.27
IUPAC Nametert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate
SMILESC=C(C)C[C@@H](NC(=O)[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)NC(=O)C(F)(F)F)C(=O)OC(C)(C)C
InChIInChI=1S/C31H41F3N2O5Si/c1-21(2)19-24(27(38)41-29(3,4)5)35-26(37)25(36-28(39)31(32,33)34)20-40-42(30(6,7)8,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-25H,1,19-20H2,2-8H3,(H,35,37)(H,36,39)/t24-,25+/m1/s1
InChIKeyDHTATZILDXNCQI-RPBOFIJWSA-N
XLogP4.40
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.76
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate?
The IUPAC name of tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate (CID 11850987) is tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate.
What is the SMILES notation for tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate?
The canonical SMILES for tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate is C=C(C)C[C@@H](NC(=O)[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 (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate?
The InChIKey is DHTATZILDXNCQI-RPBOFIJWSA-N. The full InChI is InChI=1S/C31H41F3N2O5Si/c1-21(2)19-24(27(38)41-29(3,4)5)35-26(37)25(36-28(39)31(32,33)34)20-40-42(30(6,7)8,22-15-11-9-12-16-22)23-17-13-10-14-18-23/h9-18,24-25H,1,19-20H2,2-8H3,(H,35,37)(H,36,39)/t24-,25+/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate?
tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate has a molecular weight of 606.76 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]-4-methylpent-4-enoate is sourced from PubChem (CID 11850987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).