2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid

C22H24FNO6 — CID 141029459

IUPAC2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)C(N)(CCC(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C22H24FNO6/c1-21(2,3)30-20(28)22(24,19(26)27)13-12-18(25)14-4-8-16(9-5-14)29-17-10-6-15(23)7-11-17/h4-11H,12-13,24H2,1-3H3,(H,26,27)
InChIKeyJUXRQOPXAVEZGH-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.70
Rot. Bonds8

About 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid

2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid (PubChem CID 141029459) has the molecular formula C22H24FNO6 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
PubChem CID141029459
Molecular FormulaC22H24FNO6
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)C(N)(CCC(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C22H24FNO6/c1-21(2,3)30-20(28)22(24,19(26)27)13-12-18(25)14-4-8-16(9-5-14)29-17-10-6-15(23)7-11-17/h4-11H,12-13,24H2,1-3H3,(H,26,27)
InChIKeyJUXRQOPXAVEZGH-UHFFFAOYSA-N
XLogP3.70
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-O-tert-butyl 1-O-ethyl 2-amino-2-[3-(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 174602086
2,7-diamino-2,7-bis[(2-methylpropan-2-yl)oxycarbonyl]octanedioic acid
CID 154136395
methyl 5-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 166769777
2-amino-5,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]hexanoic acid
CID 151039788
2-amino-2-[(3,5-difluorophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 69297752
3-[4-(4-fluorophenoxy)phenyl]-3-oxopropanamide
CID 166949255
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
2-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-4-naphthalen-2-ylbutanoic acid
CID 70339310
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
(2R)-2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 123944399
4-(4-fluorophenoxy)benzamide
CID 22142233
calcium;2-amino-2-(hydroxymethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid;hydride;hydrate
CID 175275826

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
The IUPAC name of 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid (CID 141029459) is 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid.
What is the SMILES notation for 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
The canonical SMILES for 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid is CC(C)(C)OC(=O)C(N)(CCC(=O)c1ccc(Oc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
The InChIKey is JUXRQOPXAVEZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO6/c1-21(2,3)30-20(28)22(24,19(26)27)13-12-18(25)14-4-8-16(9-5-14)29-17-10-6-15(23)7-11-17/h4-11H,12-13,24H2,1-3H3,(H,26,27).
What are the key properties of 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid has a molecular weight of 417.43 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(4-fluorophenoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid is sourced from PubChem (CID 141029459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).