ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate

C28H38ClNO4SSi — CID 10007661

IUPACethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
SMILESCCOC(=O)/C=C/C(CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)C(Cl)Sc1ccccc1
InChIInChI=1S/C28H38ClNO4SSi/c1-7-33-25(31)19-18-23(21-34-36(5,6)28(2,3)4)30(20-22-14-10-8-11-15-22)27(32)26(29)35-24-16-12-9-13-17-24/h8-19,23,26H,7,20-21H2,1-6H3/b19-18+
InChIKeyPVMRIRRBDIIXSD-VHEBQXMUSA-N
MW548.22 g/mol
LogP6.88
Rot. Bonds12

About ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate

ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate (PubChem CID 10007661) has the molecular formula C28H38ClNO4SSi and a molecular weight of 548.22 g/mol. Its IUPAC name is ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
PubChem CID10007661
Molecular FormulaC28H38ClNO4SSi
Molecular Weight548.22 g/mol
Exact Mass547.20
IUPAC Nameethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate
SMILESCCOC(=O)/C=C/C(CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)C(Cl)Sc1ccccc1
InChIInChI=1S/C28H38ClNO4SSi/c1-7-33-25(31)19-18-23(21-34-36(5,6)28(2,3)4)30(20-22-14-10-8-11-15-22)27(32)26(29)35-24-16-12-9-13-17-24/h8-19,23,26H,7,20-21H2,1-6H3/b19-18+
InChIKeyPVMRIRRBDIIXSD-VHEBQXMUSA-N
XLogP6.88
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.22
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
The IUPAC name of ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate (CID 10007661) is ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate.
What is the SMILES notation for ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
The canonical SMILES for ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate is CCOC(=O)/C=C/C(CO[Si](C)(C)C(C)(C)C)N(Cc1ccccc1)C(=O)C(Cl)Sc1ccccc1.
What is the InChIKey of ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
The InChIKey is PVMRIRRBDIIXSD-VHEBQXMUSA-N. The full InChI is InChI=1S/C28H38ClNO4SSi/c1-7-33-25(31)19-18-23(21-34-36(5,6)28(2,3)4)30(20-22-14-10-8-11-15-22)27(32)26(29)35-24-16-12-9-13-17-24/h8-19,23,26H,7,20-21H2,1-6H3/b19-18+.
What are the key properties of ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate?
ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate has a molecular weight of 548.22 g/mol, XLogP of 6.88, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[benzyl-(2-chloro-2-phenylsulfanylacetyl)amino]-5-[tert-butyl(dimethyl)silyl]oxypent-2-enoate is sourced from PubChem (CID 10007661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).