ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate

C18H27NO5 — CID 90122896

IUPACethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](c1ccco1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-7-22-15(20)11-10-13(2)16(14-9-8-12-23-14)19(6)17(21)24-18(3,4)5/h8-13,16H,7H2,1-6H3/b11-10+/t13-,16+/m1/s1
InChIKeyIRFQNKVRGVKADC-LAXYTXAUSA-N
MW337.42 g/mol
LogP3.94
Rot. Bonds6

About ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate

ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate (PubChem CID 90122896) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
PubChem CID90122896
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C/[C@@H](C)[C@@H](c1ccco1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO5/c1-7-22-15(20)11-10-13(2)16(14-9-8-12-23-14)19(6)17(21)24-18(3,4)5/h8-13,16H,7H2,1-6H3/b11-10+/t13-,16+/m1/s1
InChIKeyIRFQNKVRGVKADC-LAXYTXAUSA-N
XLogP3.94
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate?
The IUPAC name of ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate (CID 90122896) is ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate.
What is the SMILES notation for ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate?
The canonical SMILES for ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate is CCOC(=O)/C=C/[C@@H](C)[C@@H](c1ccco1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate?
The InChIKey is IRFQNKVRGVKADC-LAXYTXAUSA-N. The full InChI is InChI=1S/C18H27NO5/c1-7-22-15(20)11-10-13(2)16(14-9-8-12-23-14)19(6)17(21)24-18(3,4)5/h8-13,16H,7H2,1-6H3/b11-10+/t13-,16+/m1/s1.
What are the key properties of ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate?
ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate has a molecular weight of 337.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate is sourced from PubChem (CID 90122896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).