5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid

C25H29ClN2O6 — CID 78320813

IUPAC5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C25H29ClN2O6/c26-20-3-1-2-19(13-20)18-6-4-16(5-7-18)12-21(14-22(30)25(33)34)27-23(31)24(32)28-10-8-17(15-29)9-11-28/h1-7,13,17,21-22,29-30H,8-12,14-15H2,(H,27,31)(H,33,34)
InChIKeyCGKWXUAKOVSEIP-UHFFFAOYSA-N
MW488.97 g/mol
LogP2.10
Rot. Bonds8

About 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid

5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid (PubChem CID 78320813) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
PubChem CID78320813
Molecular FormulaC25H29ClN2O6
Molecular Weight488.97 g/mol
Exact Mass488.17
IUPAC Name5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
SMILESO=C(NC(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)C(=O)N1CCC(CO)CC1
InChIInChI=1S/C25H29ClN2O6/c26-20-3-1-2-19(13-20)18-6-4-16(5-7-18)12-21(14-22(30)25(33)34)27-23(31)24(32)28-10-8-17(15-29)9-11-28/h1-7,13,17,21-22,29-30H,8-12,14-15H2,(H,27,31)(H,33,34)
InChIKeyCGKWXUAKOVSEIP-UHFFFAOYSA-N
XLogP2.10
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 52.10
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-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
CID 90386759
(2R,4R)-4-[[2-(4-carbamoylpiperidin-1-yl)-2-oxoacetyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 90387626
5-[4-(3-chlorophenyl)phenyl]-4-[[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
CID 90389465
(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
(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-[2-(2-methylpropyl)hydrazinyl]-2-oxoacetyl]amino]pentanoic acid
CID 90389414
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[[2-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
CID 90387557
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid?
The IUPAC name of 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid (CID 78320813) is 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid.
What is the SMILES notation for 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid?
The canonical SMILES for 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid is O=C(NC(Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)O)C(=O)N1CCC(CO)CC1.
What is the InChIKey of 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid?
The InChIKey is CGKWXUAKOVSEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O6/c26-20-3-1-2-19(13-20)18-6-4-16(5-7-18)12-21(14-22(30)25(33)34)27-23(31)24(32)28-10-8-17(15-29)9-11-28/h1-7,13,17,21-22,29-30H,8-12,14-15H2,(H,27,31)(H,33,34).
What are the key properties of 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid?
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid has a molecular weight of 488.97 g/mol, XLogP of 2.10, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid is sourced from PubChem (CID 78320813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).