methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

C20H31NO4Si — CID 10249034

IUPACmethyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESC/C=C/[C@H]([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H31NO4Si/c1-8-12-16(26(6,7)15-13-10-9-11-14-15)17(18(22)24-5)21-19(23)25-20(2,3)4/h8-14,16-17H,1-7H3,(H,21,23)/b12-8+/t16-,17-/m1/s1
InChIKeyFYLFSQORCCAXFQ-OKYZRPEMSA-N
MW377.56 g/mol
LogP3.61
Rot. Bonds6

About methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate

methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (PubChem CID 10249034) has the molecular formula C20H31NO4Si and a molecular weight of 377.56 g/mol. Its IUPAC name is methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.

Molecular Properties

Compound Namemethyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
PubChem CID10249034
Molecular FormulaC20H31NO4Si
Molecular Weight377.56 g/mol
Exact Mass377.20
IUPAC Namemethyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate
SMILESC/C=C/[C@H]([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)[Si](C)(C)c1ccccc1
InChIInChI=1S/C20H31NO4Si/c1-8-12-16(26(6,7)15-13-10-9-11-14-15)17(18(22)24-5)21-19(23)25-20(2,3)4/h8-14,16-17H,1-7H3,(H,21,23)/b12-8+/t16-,17-/m1/s1
InChIKeyFYLFSQORCCAXFQ-OKYZRPEMSA-N
XLogP3.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate with MolForge

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Related Compounds

methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59316108
tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypent-4-en-2-yl]carbamate
CID 162415527
(2S,3R)-2-tert-Butoxycarbonylamino-3-(tert-butyl-diphenyl-silanyloxy)-butyric acid
CID 86709669
(2R)-4-[tert-butyl(diphenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10527141
(E,2R)-4-[tert-butyl(diphenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoic acid
CID 10741724
tert-butyl N-[(2S,3S)-1-[dimethyl(phenyl)silyl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10760266
methyl (2R,3R)-4-[dimethyl(phenyl)silyl]-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylpent-4-enoate
CID 10982674
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylselanylbutanoic acid
CID 11121876
methyl (2R,3R)-3-(4-chlorophenyl)selanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 11517049
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylselanylpropanoate
CID 11523310
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-triphenylsilylpropanoate
CID 15391418
(2R)-4-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 15453554

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The IUPAC name of methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate (CID 10249034) is methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate.
What is the SMILES notation for methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The canonical SMILES for methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is C/C=C/[C@H]([C@@H](NC(=O)OC(C)(C)C)C(=O)OC)[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
The InChIKey is FYLFSQORCCAXFQ-OKYZRPEMSA-N. The full InChI is InChI=1S/C20H31NO4Si/c1-8-12-16(26(6,7)15-13-10-9-11-14-15)17(18(22)24-5)21-19(23)25-20(2,3)4/h8-14,16-17H,1-7H3,(H,21,23)/b12-8+/t16-,17-/m1/s1.
What are the key properties of methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate?
methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate has a molecular weight of 377.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2S,3R)-3-[dimethyl(phenyl)silyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4-enoate is sourced from PubChem (CID 10249034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).