(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid

C25H26ClN3O5 — CID 118311599

IUPAC(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid
SMILESC=CCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C[C@@H](O)C(=O)O)nn1C
InChIInChI=1S/C25H26ClN3O5/c1-3-11-34-23-15-21(28-29(23)2)24(31)27-20(14-22(30)25(32)33)12-16-7-9-17(10-8-16)18-5-4-6-19(26)13-18/h3-10,13,15,20,22,30H,1,11-12,14H2,2H3,(H,27,31)(H,32,33)/t20-,22-/m1/s1
InChIKeyNYOYLVOQEFKQQF-IFMALSPDSA-N
MW483.95 g/mol
LogP3.48
Rot. Bonds11

About (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid (PubChem CID 118311599) has the molecular formula C25H26ClN3O5 and a molecular weight of 483.95 g/mol. Its IUPAC name is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid
PubChem CID118311599
Molecular FormulaC25H26ClN3O5
Molecular Weight483.95 g/mol
Exact Mass483.16
IUPAC Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid
SMILESC=CCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C[C@@H](O)C(=O)O)nn1C
InChIInChI=1S/C25H26ClN3O5/c1-3-11-34-23-15-21(28-29(23)2)24(31)27-20(14-22(30)25(32)33)12-16-7-9-17(10-8-16)18-5-4-6-19(26)13-18/h3-10,13,15,20,22,30H,1,11-12,14H2,2H3,(H,27,31)(H,32,33)/t20-,22-/m1/s1
InChIKeyNYOYLVOQEFKQQF-IFMALSPDSA-N
XLogP3.48
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-methoxy-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 67969790
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
(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
ethyl 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-hydroxytriazole-4-carbonyl)amino]pentanoate
CID 76530401
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67973809
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-[(3-pyrazin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67974562
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]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
CID 90389465
6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid
CID 67977221
5-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 122420570

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid?
The IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid (CID 118311599) is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid is C=CCOc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(Cl)c3)cc2)C[C@@H](O)C(=O)O)nn1C.
What is the InChIKey of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid?
The InChIKey is NYOYLVOQEFKQQF-IFMALSPDSA-N. The full InChI is InChI=1S/C25H26ClN3O5/c1-3-11-34-23-15-21(28-29(23)2)24(31)27-20(14-22(30)25(32)33)12-16-7-9-17(10-8-16)18-5-4-6-19(26)13-18/h3-10,13,15,20,22,30H,1,11-12,14H2,2H3,(H,27,31)(H,32,33)/t20-,22-/m1/s1.
What are the key properties of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid?
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid has a molecular weight of 483.95 g/mol, XLogP of 3.48, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(1-methyl-5-prop-2-enoxypyrazole-3-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 118311599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).