(2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid

C24H23FN4O4 — CID 70168851

IUPAC(2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C24H23FN4O4/c25-20-7-5-17(6-8-20)19(14-29-12-11-27-15-29)13-16-1-3-18(4-2-16)23(31)28-21(24(32)33)9-10-22(26)30/h1-8,11-13,15,21H,9-10,14H2,(H2,26,30)(H,28,31)(H,32,33)/b19-13-/t21-/m0/s1
InChIKeySASPIYNQKRGYFQ-FNGUVFISSA-N
MW450.47 g/mol
LogP2.71
Rot. Bonds10

About (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 70168851) has the molecular formula C24H23FN4O4 and a molecular weight of 450.47 g/mol. Its IUPAC name is (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
PubChem CID70168851
Molecular FormulaC24H23FN4O4
Molecular Weight450.47 g/mol
Exact Mass450.17
IUPAC Name(2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)c1ccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C24H23FN4O4/c25-20-7-5-17(6-8-20)19(14-29-12-11-27-15-29)13-16-1-3-18(4-2-16)23(31)28-21(24(32)33)9-10-22(26)30/h1-8,11-13,15,21H,9-10,14H2,(H2,26,30)(H,28,31)(H,32,33)/b19-13-/t21-/m0/s1
InChIKeySASPIYNQKRGYFQ-FNGUVFISSA-N
XLogP2.71
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[[3-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]hexanoic acid;dihydrochloride
CID 70169652
(2S)-5-amino-2-[[3-[(E)-2-(4-fluorophenyl)-3-(5-methylimidazol-1-yl)prop-1-enyl]benzoyl]amino]-5-oxopentanoic acid
CID 70169698
1-morpholin-4-ylpropan-2-yl (2S)-2-[[4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57146115
(2S)-2-[[2-(4-fluorophenyl)-4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]propanoic acid
CID 70168870
2-(4-fluorophenyl)-4-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoic acid
CID 54273924
(2S)-2-[(4-fluorobenzoyl)amino]pentanedioic acid
CID 61151712
(2R)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoate
CID 2369526
2-[2-(4-fluorophenyl)ethyl]-5-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(3S)-5-methylsulfanyl-2-oxo-1-phenylpentan-3-yl]benzamide
CID 139906012
5-amino-2-[(4-iodobenzoyl)amino]-5-oxopentanoic acid
CID 43084994
5-amino-2-[(4-chlorobenzoyl)amino]-5-oxopentanoic acid
CID 3735034
2-[2-(4-fluorophenyl)ethyl]-5-[2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]benzamide
CID 154122611
4-[(Z)-2-(4-cyanophenyl)-3-imidazol-1-ylprop-1-enyl]benzonitrile
CID 23365327

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid (CID 70168851) is (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)c1ccc(/C=C(/Cn2ccnc2)c2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is SASPIYNQKRGYFQ-FNGUVFISSA-N. The full InChI is InChI=1S/C24H23FN4O4/c25-20-7-5-17(6-8-20)19(14-29-12-11-27-15-29)13-16-1-3-18(4-2-16)23(31)28-21(24(32)33)9-10-22(26)30/h1-8,11-13,15,21H,9-10,14H2,(H2,26,30)(H,28,31)(H,32,33)/b19-13-/t21-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 450.47 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[4-[(E)-2-(4-fluorophenyl)-3-imidazol-1-ylprop-1-enyl]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70168851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).