1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

C20H28FNO6 — CID 57198556

IUPAC1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H28FNO6/c1-6-27-17(23)14(11-13-7-9-15(21)10-8-13)12-16(18(24)26-5)22-19(25)28-20(2,3)4/h7-10,14,16H,6,11-12H2,1-5H3,(H,22,25)/t14?,16-/m1/s1
InChIKeyJFJISCROSDMGHU-BZSJEYESSA-N
MW397.44 g/mol
LogP3.00
Rot. Bonds8

About 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate

1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (PubChem CID 57198556) has the molecular formula C20H28FNO6 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
PubChem CID57198556
Molecular FormulaC20H28FNO6
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
SMILESCCOC(=O)C(Cc1ccc(F)cc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C20H28FNO6/c1-6-27-17(23)14(11-13-7-9-15(21)10-8-13)12-16(18(24)26-5)22-19(25)28-20(2,3)4/h7-10,14,16H,6,11-12H2,1-5H3,(H,22,25)/t14?,16-/m1/s1
InChIKeyJFJISCROSDMGHU-BZSJEYESSA-N
XLogP3.00
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate (CID 57198556) is 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is CCOC(=O)C(Cc1ccc(F)cc1)C[C@@H](NC(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
The InChIKey is JFJISCROSDMGHU-BZSJEYESSA-N. The full InChI is InChI=1S/C20H28FNO6/c1-6-27-17(23)14(11-13-7-9-15(21)10-8-13)12-16(18(24)26-5)22-19(25)28-20(2,3)4/h7-10,14,16H,6,11-12H2,1-5H3,(H,22,25)/t14?,16-/m1/s1.
What are the key properties of 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate?
1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate has a molecular weight of 397.44 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 5-O-methyl (4R)-2-[(4-fluorophenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate is sourced from PubChem (CID 57198556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).