1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate

C19H35NO6Si — CID 10982278

IUPAC1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate
SMILESC=CC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C19H35NO6Si/c1-9-10-14(16(21)24-5)13-15(20-18(23)26-19(2,3)4)17(22)25-11-12-27(6,7)8/h9,14-15H,1,10-13H2,2-8H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyBFHIYHKDHKPLPC-GJZGRUSLSA-N
MW401.58 g/mol
LogP3.52
Rot. Bonds10

About 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate

1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate (PubChem CID 10982278) has the molecular formula C19H35NO6Si and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate
PubChem CID10982278
Molecular FormulaC19H35NO6Si
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate
SMILESC=CC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C19H35NO6Si/c1-9-10-14(16(21)24-5)13-15(20-18(23)26-19(2,3)4)17(22)25-11-12-27(6,7)8/h9,14-15H,1,10-13H2,2-8H3,(H,20,23)/t14-,15-/m0/s1
InChIKeyBFHIYHKDHKPLPC-GJZGRUSLSA-N
XLogP3.52
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl (4S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 88989959
(2R)-2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]pent-4-enoic acid
CID 122216769
bis(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162728324
2-hydroxyethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 10539205
methyl (2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
CID 100957165
dibenzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enylpentanedioate
CID 67061831
2-trimethylsilylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 174938444
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
dimethyl (2R)-2-(isocyanomethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 123400518
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-prop-2-enoxybutanoate
CID 175182678
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 638722
trimethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propane-1,1,3-tricarboxylate
CID 10806529

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate (CID 10982278) is 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate is C=CC[C@@H](C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC[Si](C)(C)C)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate?
The InChIKey is BFHIYHKDHKPLPC-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H35NO6Si/c1-9-10-14(16(21)24-5)13-15(20-18(23)26-19(2,3)4)17(22)25-11-12-27(6,7)8/h9,14-15H,1,10-13H2,2-8H3,(H,20,23)/t14-,15-/m0/s1.
What are the key properties of 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate?
1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate has a molecular weight of 401.58 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(2-trimethylsilylethyl) (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-enylpentanedioate is sourced from PubChem (CID 10982278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).