methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

C27H37NO4Si — CID 11102708

IUPACmethyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C([C@H](C)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)C(=O)OC)[Si](C)(C)c1ccccc1
InChIInChI=1S/C27H37NO4Si/c1-20(21(2)33(7,8)23-17-13-10-14-18-23)27(24(29)31-6,19-22-15-11-9-12-16-22)28-25(30)32-26(3,4)5/h9-18,20H,2,19H2,1,3-8H3,(H,28,30)/t20-,27+/m0/s1
InChIKeyRETMZMAVIABDEC-CCLHPLFOSA-N
MW467.68 g/mol
LogP5.01
Rot. Bonds8

About methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate

methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (PubChem CID 11102708) has the molecular formula C27H37NO4Si and a molecular weight of 467.68 g/mol. Its IUPAC name is methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
PubChem CID11102708
Molecular FormulaC27H37NO4Si
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Namemethyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
SMILESC=C([C@H](C)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)C(=O)OC)[Si](C)(C)c1ccccc1
InChIInChI=1S/C27H37NO4Si/c1-20(21(2)33(7,8)23-17-13-10-14-18-23)27(24(29)31-6,19-22-15-11-9-12-16-22)28-25(30)32-26(3,4)5/h9-18,20H,2,19H2,1,3-8H3,(H,28,30)/t20-,27+/m0/s1
InChIKeyRETMZMAVIABDEC-CCLHPLFOSA-N
XLogP5.01
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

rac-(1R,2S)-1-(((tert-butoxy)carbonyl)amino)-2-phenylcyclopropane-1-carboxylic acid
CID 2734148
Boc-D-3,3-Diphenylalanine
CID 7019136
alpha-Methyl-DL-phenylalanine, N-BOC protected
CID 10731350
1-{[(Tert-butoxy)carbonyl]amino}-3-phenylcyclobutane-1-carboxylic acid
CID 121604597
Boc-L-3,3-Diphenylalanine
CID 2761487
1-((tert-Butoxycarbonyl)amino)-2-phenylcyclopropane-1-carboxylic acid
CID 5064040
(1R,2R)-N-Boc-1-amino-2-phenylcyclopropanecarboxylic acid
CID 2734147
Boc-alpha-methyl-L-phenylalanine
CID 2762287
(1S,2R)-N-Boc-1-amino-2-phenylcyclopropanecarboxylic acid
CID 7009512
(1S,2S)-1-((tert-Butoxycarbonyl)amino)-2-phenylcyclopropanecarboxylic acid
CID 7009514
(S)-Methyl 3-([1,1'-biphenyl]-4-yl)-2-((tert-butoxycarbonyl)amino)propanoate
CID 10286882
(Boc-Phe)2O
CID 10791872

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The IUPAC name of methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate (CID 11102708) is methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate.
What is the SMILES notation for methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The canonical SMILES for methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is C=C([C@H](C)[C@@](Cc1ccccc1)(NC(=O)OC(C)(C)C)C(=O)OC)[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
The InChIKey is RETMZMAVIABDEC-CCLHPLFOSA-N. The full InChI is InChI=1S/C27H37NO4Si/c1-20(21(2)33(7,8)23-17-13-10-14-18-23)27(24(29)31-6,19-22-15-11-9-12-16-22)28-25(30)32-26(3,4)5/h9-18,20H,2,19H2,1,3-8H3,(H,28,30)/t20-,27+/m0/s1.
What are the key properties of methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate?
methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate has a molecular weight of 467.68 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-benzyl-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate is sourced from PubChem (CID 11102708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).