(2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid

C23H25ClFNO6 — CID 175032879

IUPAC(2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
SMILESCCOC(=O)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)c(F)c1)C[C@@](C)(CO)C(=O)O
InChIInChI=1S/C23H25ClFNO6/c1-3-32-21(29)20(28)26-17(12-23(2,13-27)22(30)31)9-14-7-8-18(19(25)10-14)15-5-4-6-16(24)11-15/h4-8,10-11,17,27H,3,9,12-13H2,1-2H3,(H,26,28)(H,30,31)/t17-,23+/m1/s1
InChIKeyTWEDPNBIAFKAAL-HXOBKFHXSA-N
MW465.91 g/mol
LogP3.21
Rot. Bonds9

About (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid

(2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid (PubChem CID 175032879) has the molecular formula C23H25ClFNO6 and a molecular weight of 465.91 g/mol. Its IUPAC name is (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
PubChem CID175032879
Molecular FormulaC23H25ClFNO6
Molecular Weight465.91 g/mol
Exact Mass465.14
IUPAC Name(2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
SMILESCCOC(=O)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)c(F)c1)C[C@@](C)(CO)C(=O)O
InChIInChI=1S/C23H25ClFNO6/c1-3-32-21(29)20(28)26-17(12-23(2,13-27)22(30)31)9-14-7-8-18(19(25)10-14)15-5-4-6-16(24)11-15/h4-8,10-11,17,27H,3,9,12-13H2,1-2H3,(H,26,28)(H,30,31)/t17-,23+/m1/s1
InChIKeyTWEDPNBIAFKAAL-HXOBKFHXSA-N
XLogP3.21
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 53.21
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

(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-(oxamoylamino)pentanoic acid
CID 122447009
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
2-[[1-[3-chloro-4-(3-chlorophenyl)phenyl]-4-hydroxy-5-methoxy-5-oxopentan-2-yl]amino]-2-oxoacetic acid
CID 155903303
N-[[4-(3-chlorophenyl)-3-fluorophenyl]methyl]ethanamine
CID 81447435
(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
2-[[(2R)-1-[4-(3-chlorophenyl)phenyl]-4-hydroxy-5-oxo-5-propan-2-yloxypentan-2-yl]amino]-2-oxoacetic acid
CID 126659728
4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 141494128
ethyl (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 88576396
(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
4-[[(2S,4R)-1-[4-(3-chlorophenyl)phenyl]-5-ethoxy-4-methyl-5-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 68756903

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid?
The IUPAC name of (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid (CID 175032879) is (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid.
What is the SMILES notation for (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid?
The canonical SMILES for (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid is CCOC(=O)C(=O)N[C@H](Cc1ccc(-c2cccc(Cl)c2)c(F)c1)C[C@@](C)(CO)C(=O)O.
What is the InChIKey of (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid?
The InChIKey is TWEDPNBIAFKAAL-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H25ClFNO6/c1-3-32-21(29)20(28)26-17(12-23(2,13-27)22(30)31)9-14-7-8-18(19(25)10-14)15-5-4-6-16(24)11-15/h4-8,10-11,17,27H,3,9,12-13H2,1-2H3,(H,26,28)(H,30,31)/t17-,23+/m1/s1.
What are the key properties of (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid?
(2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid has a molecular weight of 465.91 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid is sourced from PubChem (CID 175032879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).