(3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

C21H25F3N2O7 — CID 160685545

IUPAC(3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
SMILESCCOC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(C)cc(F)c2F)CC1
InChIInChI=1S/C21H25F3N2O7/c1-3-32-21(31)26-6-4-12(5-7-26)20(30)25-14(9-16(28)29)15(27)10-33-19-17(23)11(2)8-13(22)18(19)24/h8,12,14H,3-7,9-10H2,1-2H3,(H,25,30)(H,28,29)/t14-/m0/s1
InChIKeyYJMRZYVZIAIIEV-AWEZNQCLSA-N
MW474.43 g/mol
LogP2.19
Rot. Bonds9

About (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid

(3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (PubChem CID 160685545) has the molecular formula C21H25F3N2O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
PubChem CID160685545
Molecular FormulaC21H25F3N2O7
Molecular Weight474.43 g/mol
Exact Mass474.16
IUPAC Name(3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
SMILESCCOC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(C)cc(F)c2F)CC1
InChIInChI=1S/C21H25F3N2O7/c1-3-32-21(31)26-6-4-12(5-7-26)20(30)25-14(9-16(28)29)15(27)10-33-19-17(23)11(2)8-13(22)18(19)24/h8,12,14H,3-7,9-10H2,1-2H3,(H,25,30)(H,28,29)/t14-/m0/s1
InChIKeyYJMRZYVZIAIIEV-AWEZNQCLSA-N
XLogP2.19
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic 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

(3S)-4-oxo-3-[(1-phenylmethoxycarbonylpiperidine-4-carbonyl)amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480242
(3S)-3-[[1-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 159865169
(3S)-3-[[1-(1,2-oxazole-3-carbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 160745306
(3S)-3-[[1-(cyclopentanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480333
(3S)-3-[[1-[2-(2-cyclopentylethylamino)-2-oxoacetyl]azepane-4-carbonyl]amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid
CID 138480227
(3S)-3-[[1-(2-methoxyphenoxy)carbonylpiperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480108
3-[[1-[2-(cyclopentylmethylamino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 145399512
(3S)-3-[[1-[2-(4-tert-butylanilino)-2-oxoacetyl]piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480119
2-methylpropyl (3S)-3-[[1-(cyclobutanecarbonyl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138616913
2-methylpropyl (3S)-4-oxo-3-[[1-(pyrimidine-2-carbonyl)piperidine-4-carbonyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
CID 138617120
(3S)-3-[[1-(6-fluoroquinazolin-2-yl)piperidine-4-carbonyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 138480183
(3S)-3-[[(2S)-2-[(5-cyclononylcyclooctanecarbonyl)amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
CID 166806866

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid (CID 160685545) is (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is CCOC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(C)cc(F)c2F)CC1.
What is the InChIKey of (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
The InChIKey is YJMRZYVZIAIIEV-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25F3N2O7/c1-3-32-21(31)26-6-4-12(5-7-26)20(30)25-14(9-16(28)29)15(27)10-33-19-17(23)11(2)8-13(22)18(19)24/h8,12,14H,3-7,9-10H2,1-2H3,(H,25,30)(H,28,29)/t14-/m0/s1.
What are the key properties of (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid?
(3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid has a molecular weight of 474.43 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]-4-oxo-5-(2,3,6-trifluoro-5-methylphenoxy)pentanoic acid is sourced from PubChem (CID 160685545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).