(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid

C21H22ClFN2O5 — CID 122447009

IUPAC(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
SMILESC[C@@](CO)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)C(N)=O)C(=O)O
InChIInChI=1S/C21H22ClFN2O5/c1-21(11-26,20(29)30)10-15(25-19(28)18(24)27)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,15,26H,8,10-11H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/t15-,21+/m1/s1
InChIKeyYDNRMISFQCGGIA-VFNWGFHPSA-N
MW436.87 g/mol
LogP2.13
Rot. Bonds8

About (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid

(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid (PubChem CID 122447009) has the molecular formula C21H22ClFN2O5 and a molecular weight of 436.87 g/mol. Its IUPAC name is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
PubChem CID122447009
Molecular FormulaC21H22ClFN2O5
Molecular Weight436.87 g/mol
Exact Mass436.12
IUPAC Name(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
SMILESC[C@@](CO)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)C(N)=O)C(=O)O
InChIInChI=1S/C21H22ClFN2O5/c1-21(11-26,20(29)30)10-15(25-19(28)18(24)27)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,15,26H,8,10-11H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/t15-,21+/m1/s1
InChIKeyYDNRMISFQCGGIA-VFNWGFHPSA-N
XLogP2.13
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.87
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
CID 134170662
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]amino]pentanoic acid
CID 134185583
(2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 175032879
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 158123972
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 118253956
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(3-ethyl-1,2-oxazole-5-carbonyl)amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 134185546
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methylpentanoic acid;(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-[[1-(2-methylpropyl)triazole-4-carbonyl]amino]pentanoic acid;methane;3-(2-methylpropyl)-1,2-oxazole-5-carboxylic acid
CID 165052704
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 129189574
4-[[(2R)-1-carboxy-3-[4-(5-chloro-2-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607840
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
CID 138006654

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid?
The IUPAC name of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid (CID 122447009) is (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid.
What is the SMILES notation for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid?
The canonical SMILES for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid is C[C@@](CO)(C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)C(N)=O)C(=O)O.
What is the InChIKey of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid?
The InChIKey is YDNRMISFQCGGIA-VFNWGFHPSA-N. The full InChI is InChI=1S/C21H22ClFN2O5/c1-21(11-26,20(29)30)10-15(25-19(28)18(24)27)8-12-2-4-13(5-3-12)16-9-14(22)6-7-17(16)23/h2-7,9,15,26H,8,10-11H2,1H3,(H2,24,27)(H,25,28)(H,29,30)/t15-,21+/m1/s1.
What are the key properties of (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid?
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid has a molecular weight of 436.87 g/mol, XLogP of 2.13, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid is sourced from PubChem (CID 122447009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).