(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid

C24H22ClN3O5 — CID 90386915

IUPAC(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
SMILESO=C(Nc1ccncc1)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O
InChIInChI=1S/C24H22ClN3O5/c25-18-3-1-2-17(13-18)16-6-4-15(5-7-16)12-20(14-21(29)24(32)33)28-23(31)22(30)27-19-8-10-26-11-9-19/h1-11,13,20-21,29H,12,14H2,(H,28,31)(H,32,33)(H,26,27,30)/t20-,21-/m1/s1
InChIKeyZBKAMTPSVRABDM-NHCUHLMSSA-N
MW467.91 g/mol
LogP2.90
Rot. Bonds8

About (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid (PubChem CID 90386915) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
PubChem CID90386915
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid
SMILESO=C(Nc1ccncc1)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O
InChIInChI=1S/C24H22ClN3O5/c25-18-3-1-2-17(13-18)16-6-4-15(5-7-16)12-20(14-21(29)24(32)33)28-23(31)22(30)27-19-8-10-26-11-9-19/h1-11,13,20-21,29H,12,14H2,(H,28,31)(H,32,33)(H,26,27,30)/t20-,21-/m1/s1
InChIKeyZBKAMTPSVRABDM-NHCUHLMSSA-N
XLogP2.90
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[2-(2-methylpropyl)hydrazinyl]-2-oxoacetyl]amino]pentanoic acid
CID 90389414
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[1-hydroxy-5-(2-pyridin-4-ylhydrazinyl)pentyl]amino]pentanoic acid
CID 90388337
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
CID 90387557
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 90387609
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 78320183
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-pyrazin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67974562
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
CID 78320813
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67973809

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid?
The IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid (CID 90386915) is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid.
What is the SMILES notation for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid?
The canonical SMILES for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid is O=C(Nc1ccncc1)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]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid?
The InChIKey is ZBKAMTPSVRABDM-NHCUHLMSSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c25-18-3-1-2-17(13-18)16-6-4-15(5-7-16)12-20(14-21(29)24(32)33)28-23(31)22(30)27-19-8-10-26-11-9-19/h1-11,13,20-21,29H,12,14H2,(H,28,31)(H,32,33)(H,26,27,30)/t20-,21-/m1/s1.
What are the key properties of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid?
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid has a molecular weight of 467.91 g/mol, XLogP of 2.90, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-oxo-2-(pyridin-4-ylamino)acetyl]amino]pentanoic acid is sourced from PubChem (CID 90386915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).