2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid

C21H19ClF3NO6 — CID 126659735

IUPAC2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)OCC(F)(F)F
InChIInChI=1S/C21H19ClF3NO6/c22-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(26-18(28)19(29)30)10-17(27)20(31)32-11-21(23,24)25/h1-7,9,16-17,27H,8,10-11H2,(H,26,28)(H,29,30)/t16-,17?/m1/s1
InChIKeyVXQQWYPVFCULNK-TZHYSIJRSA-N
MW473.83 g/mol
LogP2.98
Rot. Bonds8

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

2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid (PubChem CID 126659735) has the molecular formula C21H19ClF3NO6 and a molecular weight of 473.83 g/mol. Its IUPAC name is 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
PubChem CID126659735
Molecular FormulaC21H19ClF3NO6
Molecular Weight473.83 g/mol
Exact Mass473.09
IUPAC Name2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)OCC(F)(F)F
InChIInChI=1S/C21H19ClF3NO6/c22-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(26-18(28)19(29)30)10-17(27)20(31)32-11-21(23,24)25/h1-7,9,16-17,27H,8,10-11H2,(H,26,28)(H,29,30)/t16-,17?/m1/s1
InChIKeyVXQQWYPVFCULNK-TZHYSIJRSA-N
XLogP2.98
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.83
LogP ≤ 52.98
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-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
CID 155903303
2,2,3,3,3-pentafluoropropyl (2R,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 86705141
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[(2-oxo-3-phenylpropanoyl)amino]pentanoic acid
CID 78324883
ethyl (2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-(2H-triazole-4-carbonylamino)pentanoate;2,2,2-trifluoroacetic acid
CID 175726629
(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
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-[2-(2-fluorophenyl)hydrazinyl]-2-oxoacetyl]amino]-2-hydroxypentanoic acid
CID 90387557
acetyloxymethyl (2R,4R)-4-[[4-amino-4-(2-fluorophenyl)-2-oxobut-3-enoyl]amino]-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 148629232
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
(2R,4R)-5-[4-(3-chlorophenyl)phenyl]-2-hydroxy-4-[[2-(morpholin-4-ylamino)-2-oxoacetyl]amino]pentanoic acid
CID 90387609

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid?
The IUPAC name of 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) is 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid?
The canonical SMILES for 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid is O=C(O)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)cc1)CC(O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid?
The InChIKey is VXQQWYPVFCULNK-TZHYSIJRSA-N. The full InChI is InChI=1S/C21H19ClF3NO6/c22-15-3-1-2-14(9-15)13-6-4-12(5-7-13)8-16(26-18(28)19(29)30)10-17(27)20(31)32-11-21(23,24)25/h1-7,9,16-17,27H,8,10-11H2,(H,26,28)(H,29,30)/t16-,17?/m1/s1.
What are the key properties of 2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid?
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid has a molecular weight of 473.83 g/mol, XLogP of 2.98, 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-(2,2,2-trifluoroethoxy)pentan-2-yl]amino]-2-oxoacetic acid is sourced from PubChem (CID 126659735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).