[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate

C24H35F2NO5 — CID 57116017

IUPAC[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate
SMILESCCCCCCCC=C[C@@H]1OCC(OCc2ccc(F)cc2F)[C@H](OC)[C@@H]1OC(=O)CN
InChIInChI=1S/C24H35F2NO5/c1-3-4-5-6-7-8-9-10-20-24(32-22(28)14-27)23(29-2)21(16-31-20)30-15-17-11-12-18(25)13-19(17)26/h9-13,20-21,23-24H,3-8,14-16,27H2,1-2H3/t20-,21?,23-,24+/m0/s1
InChIKeyWGSKWNSDKPQNKD-RHKLGIMNSA-N
MW455.54 g/mol
LogP4.05
Rot. Bonds13

About [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate

[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate (PubChem CID 57116017) has the molecular formula C24H35F2NO5 and a molecular weight of 455.54 g/mol. Its IUPAC name is [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate
PubChem CID57116017
Molecular FormulaC24H35F2NO5
Molecular Weight455.54 g/mol
Exact Mass455.25
IUPAC Name[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate
SMILESCCCCCCCC=C[C@@H]1OCC(OCc2ccc(F)cc2F)[C@H](OC)[C@@H]1OC(=O)CN
InChIInChI=1S/C24H35F2NO5/c1-3-4-5-6-7-8-9-10-20-24(32-22(28)14-27)23(29-2)21(16-31-20)30-15-17-11-12-18(25)13-19(17)26/h9-13,20-21,23-24H,3-8,14-16,27H2,1-2H3/t20-,21?,23-,24+/m0/s1
InChIKeyWGSKWNSDKPQNKD-RHKLGIMNSA-N
XLogP4.05
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate?
The IUPAC name of [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate (CID 57116017) is [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate.
What is the SMILES notation for [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate?
The canonical SMILES for [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate is CCCCCCCC=C[C@@H]1OCC(OCc2ccc(F)cc2F)[C@H](OC)[C@@H]1OC(=O)CN.
What is the InChIKey of [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate?
The InChIKey is WGSKWNSDKPQNKD-RHKLGIMNSA-N. The full InChI is InChI=1S/C24H35F2NO5/c1-3-4-5-6-7-8-9-10-20-24(32-22(28)14-27)23(29-2)21(16-31-20)30-15-17-11-12-18(25)13-19(17)26/h9-13,20-21,23-24H,3-8,14-16,27H2,1-2H3/t20-,21?,23-,24+/m0/s1.
What are the key properties of [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate?
[(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate has a molecular weight of 455.54 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R)-5-[(2,4-difluorophenyl)methoxy]-4-methoxy-2-non-1-enyloxan-3-yl] 2-aminoacetate is sourced from PubChem (CID 57116017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).