(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid

C25H30FNO6 — CID 139483692

IUPAC(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)C(C)(CCO)C(=O)O
InChIInChI=1S/C25H30FNO6/c1-24(2,3)33-23(32)27-20(21(29)25(4,12-13-28)22(30)31)14-16-8-10-17(11-9-16)18-6-5-7-19(26)15-18/h5-11,15,20,28H,12-14H2,1-4H3,(H,27,32)(H,30,31)/t20-,25?/m1/s1
InChIKeyNLGVWVSRSCPKDF-VGOKPJQXSA-N
MW459.51 g/mol
LogP3.97
Rot. Bonds9

About (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid

(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid (PubChem CID 139483692) has the molecular formula C25H30FNO6 and a molecular weight of 459.51 g/mol. Its IUPAC name is (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid.

Molecular Properties

Compound Name(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
PubChem CID139483692
Molecular FormulaC25H30FNO6
Molecular Weight459.51 g/mol
Exact Mass459.21
IUPAC Name(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)C(C)(CCO)C(=O)O
InChIInChI=1S/C25H30FNO6/c1-24(2,3)33-23(32)27-20(21(29)25(4,12-13-28)22(30)31)14-16-8-10-17(11-9-16)18-6-5-7-19(26)15-18/h5-11,15,20,28H,12-14H2,1-4H3,(H,27,32)(H,30,31)/t20-,25?/m1/s1
InChIKeyNLGVWVSRSCPKDF-VGOKPJQXSA-N
XLogP3.97
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid?
The IUPAC name of (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid (CID 139483692) is (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid.
What is the SMILES notation for (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid?
The canonical SMILES for (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid is CC(C)(C)OC(=O)N[C@H](Cc1ccc(-c2cccc(F)c2)cc1)C(=O)C(C)(CCO)C(=O)O.
What is the InChIKey of (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid?
The InChIKey is NLGVWVSRSCPKDF-VGOKPJQXSA-N. The full InChI is InChI=1S/C25H30FNO6/c1-24(2,3)33-23(32)27-20(21(29)25(4,12-13-28)22(30)31)14-16-8-10-17(11-9-16)18-6-5-7-19(26)15-18/h5-11,15,20,28H,12-14H2,1-4H3,(H,27,32)(H,30,31)/t20-,25?/m1/s1.
What are the key properties of (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid?
(4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid has a molecular weight of 459.51 g/mol, XLogP of 3.97, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-(3-fluorophenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid is sourced from PubChem (CID 139483692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).