1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate

C23H35NO7Si — CID 11305832

IUPAC1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)CC(=O)OCC[Si](C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO7Si/c1-23(2,3)31-22(28)24-19(21(27)30-16-17-10-8-7-9-11-17)14-18(25)15-20(26)29-12-13-32(4,5)6/h7-11,19H,12-16H2,1-6H3,(H,24,28)/t19-/m0/s1
InChIKeySEMGEYFUDRVKFN-IBGZPJMESA-N
MW465.62 g/mol
LogP3.85
Rot. Bonds11

About 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate

1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate (PubChem CID 11305832) has the molecular formula C23H35NO7Si and a molecular weight of 465.62 g/mol. Its IUPAC name is 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate.

Molecular Properties

Compound Name1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
PubChem CID11305832
Molecular FormulaC23H35NO7Si
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)CC(=O)OCC[Si](C)(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO7Si/c1-23(2,3)31-22(28)24-19(21(27)30-16-17-10-8-7-9-11-17)14-18(25)15-20(26)29-12-13-32(4,5)6/h7-11,19H,12-16H2,1-6H3,(H,24,28)/t19-/m0/s1
InChIKeySEMGEYFUDRVKFN-IBGZPJMESA-N
XLogP3.85
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 6-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate
CID 122706676
1-O-benzyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 10593023
1-O-benzyl 4-O-ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14420305
bis(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 162728324
benzyl (2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfanylidenebutanoate
CID 86654757
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
1-O-benzyl 4-O-propan-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14180426
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
benzyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[(2S)-3-oxo-2-(phenylmethoxycarbonylamino)-3-(2-trimethylsilylethoxy)propyl]phenoxy]pentanoate
CID 91530402
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 91108741

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate?
The IUPAC name of 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate (CID 11305832) is 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate.
What is the SMILES notation for 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate?
The canonical SMILES for 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate is CC(C)(C)OC(=O)N[C@@H](CC(=O)CC(=O)OCC[Si](C)(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate?
The InChIKey is SEMGEYFUDRVKFN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35NO7Si/c1-23(2,3)31-22(28)24-19(21(27)30-16-17-10-8-7-9-11-17)14-18(25)15-20(26)29-12-13-32(4,5)6/h7-11,19H,12-16H2,1-6H3,(H,24,28)/t19-/m0/s1.
What are the key properties of 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate?
1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate has a molecular weight of 465.62 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 6-O-(2-trimethylsilylethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanedioate is sourced from PubChem (CID 11305832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).