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

C25H29ClN2O6 — CID 90386759

IUPAC(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C25H29ClN2O6/c26-20-5-1-4-19(12-20)18-8-6-16(7-9-18)11-21(13-22(30)25(33)34)27-23(31)24(32)28-10-2-3-17(14-28)15-29/h1,4-9,12,17,21-22,29-30H,2-3,10-11,13-15H2,(H,27,31)(H,33,34)/t17?,21-,22-/m1/s1
InChIKeySYRWBVNLUFTNOK-TWBYEDGTSA-N
MW488.97 g/mol
LogP2.10
Rot. Bonds8

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

(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid (PubChem CID 90386759) has the molecular formula C25H29ClN2O6 and a molecular weight of 488.97 g/mol. Its IUPAC name is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
PubChem CID90386759
Molecular FormulaC25H29ClN2O6
Molecular Weight488.97 g/mol
Exact Mass488.17
IUPAC Name(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid
SMILESO=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)C(=O)N1CCCC(CO)C1
InChIInChI=1S/C25H29ClN2O6/c26-20-5-1-4-19(12-20)18-8-6-16(7-9-18)11-21(13-22(30)25(33)34)27-23(31)24(32)28-10-2-3-17(14-28)15-29/h1,4-9,12,17,21-22,29-30H,2-3,10-11,13-15H2,(H,27,31)(H,33,34)/t17?,21-,22-/m1/s1
InChIKeySYRWBVNLUFTNOK-TWBYEDGTSA-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

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
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
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
(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-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
CID 126659735

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid?
The IUPAC name of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid (CID 90386759) is (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid.
What is the SMILES notation for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid?
The canonical SMILES for (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid is O=C(N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C[C@@H](O)C(=O)O)C(=O)N1CCCC(CO)C1.
What is the InChIKey of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid?
The InChIKey is SYRWBVNLUFTNOK-TWBYEDGTSA-N. The full InChI is InChI=1S/C25H29ClN2O6/c26-20-5-1-4-19(12-20)18-8-6-16(7-9-18)11-21(13-22(30)25(33)34)27-23(31)24(32)28-10-2-3-17(14-28)15-29/h1,4-9,12,17,21-22,29-30H,2-3,10-11,13-15H2,(H,27,31)(H,33,34)/t17?,21-,22-/m1/s1.
What are the key properties of (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid?
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(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 (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoacetyl]amino]pentanoic acid is sourced from PubChem (CID 90386759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).