2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid

C22H24ClNO6 — CID 126659728

IUPAC2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
SMILESCC(C)OC(=O)C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(=O)O
InChIInChI=1S/C22H24ClNO6/c1-13(2)30-22(29)19(25)12-18(24-20(26)21(27)28)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16/h3-9,11,13,18-19,25H,10,12H2,1-2H3,(H,24,26)(H,27,28)/t18-,19?/m1/s1
InChIKeyHXSOGWMGAAJSIY-MRTLOADZSA-N
MW433.89 g/mol
LogP2.82
Rot. Bonds8

About 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid

2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid (PubChem CID 126659728) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
PubChem CID126659728
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Name2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
SMILESCC(C)OC(=O)C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(=O)O
InChIInChI=1S/C22H24ClNO6/c1-13(2)30-22(29)19(25)12-18(24-20(26)21(27)28)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16/h3-9,11,13,18-19,25H,10,12H2,1-2H3,(H,24,26)(H,27,28)/t18-,19?/m1/s1
InChIKeyHXSOGWMGAAJSIY-MRTLOADZSA-N
XLogP2.82
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
CID 155903303
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
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-4-[(2-ethoxyacetyl)amino]-2-hydroxypentanoic acid
CID 90387048
propan-2-yl (2S)-3-[amino-[[4-(3-chlorophenyl)phenyl]methyl]amino]-2-hydroxypropanoate
CID 67972624
(2R)-4-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 126724494
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903
(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-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
CID 90387557
5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 78320183

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid (CID 126659728) is 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid is CC(C)OC(=O)C(O)C[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)NC(=O)C(=O)O.
What is the InChIKey of 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is HXSOGWMGAAJSIY-MRTLOADZSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-13(2)30-22(29)19(25)12-18(24-20(26)21(27)28)10-14-6-8-15(9-7-14)16-4-3-5-17(23)11-16/h3-9,11,13,18-19,25H,10,12H2,1-2H3,(H,24,26)(H,27,28)/t18-,19?/m1/s1.
What are the key properties of 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid?
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 433.89 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 126659728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).