ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate

C33H48N2O7Si — CID 138981421

IUPACethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate
SMILESCCC[C@H](C[C@@H](/C=C/C(=O)OCC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H48N2O7Si/c1-8-16-29(42-43(6,7)33(3,4)5)23-28(21-22-30(36)39-9-2)35(32(38)41-25-27-19-14-11-15-20-27)34-31(37)40-24-26-17-12-10-13-18-26/h10-15,17-22,28-29H,8-9,16,23-25H2,1-7H3,(H,34,37)/b22-21+/t28-,29-/m1/s1
InChIKeyFRIBLFIGQCROAQ-PHJMZONKSA-N
MW612.84 g/mol
LogP7.54
Rot. Bonds14

About ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate

ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate (PubChem CID 138981421) has the molecular formula C33H48N2O7Si and a molecular weight of 612.84 g/mol. Its IUPAC name is ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate
PubChem CID138981421
Molecular FormulaC33H48N2O7Si
Molecular Weight612.84 g/mol
Exact Mass612.32
IUPAC Nameethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate
SMILESCCC[C@H](C[C@@H](/C=C/C(=O)OCC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H48N2O7Si/c1-8-16-29(42-43(6,7)33(3,4)5)23-28(21-22-30(36)39-9-2)35(32(38)41-25-27-19-14-11-15-20-27)34-31(37)40-24-26-17-12-10-13-18-26/h10-15,17-22,28-29H,8-9,16,23-25H2,1-7H3,(H,34,37)/b22-21+/t28-,29-/m1/s1
InChIKeyFRIBLFIGQCROAQ-PHJMZONKSA-N
XLogP7.54
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.84
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate with MolForge

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Related Compounds

ethyl (E)-5-methyl-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]hex-2-enoate
CID 102125371
benzyl N-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135024237
benzyl N-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxydodecan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 138977333
benzyl N-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5,5-dimethoxypentan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 135014421
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436
ethyl (E,4R)-4-[methoxy(phenylmethoxycarbonyl)amino]pent-2-enoate
CID 122232290
ethyl (E)-3-[2-[2-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropoxy]phenyl]prop-2-enoate
CID 153399419
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
ethyl (E,4R)-4-[benzyl-(2,2,2-trichloroacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
CID 134847688
6-O-tert-butyl 1-O-ethyl (E,4S)-4-(phenylmethoxycarbonylamino)hex-2-enedioate
CID 141481393
ethyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-4,4-dichloro-5-phenylpent-2-enoate
CID 102343029
benzyl N-[(2R)-1-ethoxy-1-(phenylmethoxycarbonylamino)propan-2-yl]-N-(phenylmethoxycarbonylamino)carbamate
CID 122224620

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate?
The IUPAC name of ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate (CID 138981421) is ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate.
What is the SMILES notation for ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate?
The canonical SMILES for ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate is CCC[C@H](C[C@@H](/C=C/C(=O)OCC)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate?
The InChIKey is FRIBLFIGQCROAQ-PHJMZONKSA-N. The full InChI is InChI=1S/C33H48N2O7Si/c1-8-16-29(42-43(6,7)33(3,4)5)23-28(21-22-30(36)39-9-2)35(32(38)41-25-27-19-14-11-15-20-27)34-31(37)40-24-26-17-12-10-13-18-26/h10-15,17-22,28-29H,8-9,16,23-25H2,1-7H3,(H,34,37)/b22-21+/t28-,29-/m1/s1.
What are the key properties of ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate?
ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate has a molecular weight of 612.84 g/mol, XLogP of 7.54, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]non-2-enoate is sourced from PubChem (CID 138981421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).