(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid

C25H23ClFN3O5 — CID 90387557

IUPAC(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
SMILESO=C(NNc1ccccc1F)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O
InChIInChI=1S/C25H23ClFN3O5/c26-18-5-3-4-17(13-18)16-10-8-15(9-11-16)12-19(14-22(31)25(34)35)28-23(32)24(33)30-29-21-7-2-1-6-20(21)27/h1-11,13,19,22,29,31H,12,14H2,(H,28,32)(H,30,33)(H,34,35)/t19-,22-/m1/s1
InChIKeyRCTKYMINHKLRFV-DENIHFKCSA-N
MW499.93 g/mol
LogP3.15
Rot. Bonds9

About (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid (PubChem CID 90387557) has the molecular formula C25H23ClFN3O5 and a molecular weight of 499.93 g/mol. Its IUPAC name is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
PubChem CID90387557
Molecular FormulaC25H23ClFN3O5
Molecular Weight499.93 g/mol
Exact Mass499.13
IUPAC Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
SMILESO=C(NNc1ccccc1F)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O
InChIInChI=1S/C25H23ClFN3O5/c26-18-5-3-4-17(13-18)16-10-8-15(9-11-16)12-19(14-22(31)25(34)35)28-23(32)24(33)30-29-21-7-2-1-6-20(21)27/h1-11,13,19,22,29,31H,12,14H2,(H,28,32)(H,30,33)(H,34,35)/t19-,22-/m1/s1
InChIKeyRCTKYMINHKLRFV-DENIHFKCSA-N
XLogP3.15
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.93
LogP ≤ 53.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[2-(2-methylpropyl)hydrazinyl]-2-oxoacetyl]amino]pentanoic acid
CID 90389414
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
CID 90386915
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 78320183
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 90387609
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
CID 126659735
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
CID 78320813
(2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 90387626
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
acetyloxymethyl (2R,4R)-4-[[4-amino-4-(2-fluorophenyl)-2-oxobut-3-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 148629232

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid?
The IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid (CID 90387557) is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid.
What is the SMILES notation for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid?
The canonical SMILES for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid is O=C(NNc1ccccc1F)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O.
What is the InChIKey of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid?
The InChIKey is RCTKYMINHKLRFV-DENIHFKCSA-N. The full InChI is InChI=1S/C25H23ClFN3O5/c26-18-5-3-4-17(13-18)16-10-8-15(9-11-16)12-19(14-22(31)25(34)35)28-23(32)24(33)30-29-21-7-2-1-6-20(21)27/h1-11,13,19,22,29,31H,12,14H2,(H,28,32)(H,30,33)(H,34,35)/t19-,22-/m1/s1.
What are the key properties of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid?
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid has a molecular weight of 499.93 g/mol, XLogP of 3.15, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid is sourced from PubChem (CID 90387557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).