(3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid

C21H23FN2O4 — CID 100816087

IUPAC(3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
SMILESO=C(O)C[C@H](CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c22-17-3-1-15(2-4-17)16(14-21(26)27)13-20(25)23-18-5-7-19(8-6-18)24-9-11-28-12-10-24/h1-8,16H,9-14H2,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyDQOVBZNKRQWGLX-INIZCTEOSA-N
MW386.42 g/mol
LogP3.25
Rot. Bonds7

About (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid

(3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid (PubChem CID 100816087) has the molecular formula C21H23FN2O4 and a molecular weight of 386.42 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
PubChem CID100816087
Molecular FormulaC21H23FN2O4
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name(3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid
SMILESO=C(O)C[C@H](CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O4/c22-17-3-1-15(2-4-17)16(14-21(26)27)13-20(25)23-18-5-7-19(8-6-18)24-9-11-28-12-10-24/h1-8,16H,9-14H2,(H,23,25)(H,26,27)/t16-/m0/s1
InChIKeyDQOVBZNKRQWGLX-INIZCTEOSA-N
XLogP3.25
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-5-oxo-5-(4-pyrrol-1-ylanilino)pentanoic acid
CID 91953110
2-(4-fluorophenyl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
CID 2994341
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 2478164
3-amino-4-(4-morpholin-4-ylanilino)-4-oxobutanoic acid
CID 64894969
2-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanylacetic acid
CID 4798116
2-[[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55411253
3-(4-fluorophenyl)-N-(2-morpholin-4-ylphenyl)pentanamide
CID 110356139
N-(4-fluorophenyl)-2-[4-(4-morpholin-4-ylphenyl)cyclohexyl]acetamide
CID 121319959
3-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 61252883
2-[methyl-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]amino]-N-(4-propan-2-ylphenyl)acetamide
CID 8592818
2-[benzyl-(2-phenylacetyl)amino]-2-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)acetamide
CID 4087761
N-(4-fluorophenyl)-2-[5-(4-morpholin-4-ylphenyl)tetrazol-2-yl]acetamide
CID 1166105

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid?
The IUPAC name of (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid (CID 100816087) is (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid is O=C(O)C[C@H](CC(=O)Nc1ccc(N2CCOCC2)cc1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid?
The InChIKey is DQOVBZNKRQWGLX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23FN2O4/c22-17-3-1-15(2-4-17)16(14-21(26)27)13-20(25)23-18-5-7-19(8-6-18)24-9-11-28-12-10-24/h1-8,16H,9-14H2,(H,23,25)(H,26,27)/t16-/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid?
(3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid has a molecular weight of 386.42 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylanilino)-5-oxopentanoic acid is sourced from PubChem (CID 100816087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).