[(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate

C21H25NO6 — CID 102217969

IUPAC[(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate
SMILESCCCCOC(=O)c1c(N)cccc1/C=C\[C@@H](O)[C@@H](C)OC(=O)c1ccco1
InChIInChI=1S/C21H25NO6/c1-3-4-12-27-21(25)19-15(7-5-8-16(19)22)10-11-17(23)14(2)28-20(24)18-9-6-13-26-18/h5-11,13-14,17,23H,3-4,12,22H2,1-2H3/b11-10-/t14-,17-/m1/s1
InChIKeyOQSXRPBCVKZSHQ-JGYUQMGLSA-N
MW387.43 g/mol
LogP3.44
Rot. Bonds9

About [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate

[(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate (PubChem CID 102217969) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate.

Molecular Properties

Compound Name[(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate
PubChem CID102217969
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name[(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate
SMILESCCCCOC(=O)c1c(N)cccc1/C=C\[C@@H](O)[C@@H](C)OC(=O)c1ccco1
InChIInChI=1S/C21H25NO6/c1-3-4-12-27-21(25)19-15(7-5-8-16(19)22)10-11-17(23)14(2)28-20(24)18-9-6-13-26-18/h5-11,13-14,17,23H,3-4,12,22H2,1-2H3/b11-10-/t14-,17-/m1/s1
InChIKeyOQSXRPBCVKZSHQ-JGYUQMGLSA-N
XLogP3.44
TPSA111.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate?
The IUPAC name of [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate (CID 102217969) is [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate.
What is the SMILES notation for [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate?
The canonical SMILES for [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate is CCCCOC(=O)c1c(N)cccc1/C=C\[C@@H](O)[C@@H](C)OC(=O)c1ccco1.
What is the InChIKey of [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate?
The InChIKey is OQSXRPBCVKZSHQ-JGYUQMGLSA-N. The full InChI is InChI=1S/C21H25NO6/c1-3-4-12-27-21(25)19-15(7-5-8-16(19)22)10-11-17(23)14(2)28-20(24)18-9-6-13-26-18/h5-11,13-14,17,23H,3-4,12,22H2,1-2H3/b11-10-/t14-,17-/m1/s1.
What are the key properties of [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate?
[(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate has a molecular weight of 387.43 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,2R,3R)-5-(3-amino-2-butoxycarbonylphenyl)-3-hydroxypent-4-en-2-yl] furan-2-carboxylate is sourced from PubChem (CID 102217969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).