(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid

C24H27ClFNO6 — CID 134170662

IUPAC(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
SMILESCCOC(=O)C(=O)N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(C)(CCO)C(=O)O
InChIInChI=1S/C24H27ClFNO6/c1-3-33-22(30)21(29)27-18(14-24(2,10-11-28)23(31)32)12-15-4-6-16(7-5-15)19-13-17(25)8-9-20(19)26/h4-9,13,18,28H,3,10-12,14H2,1-2H3,(H,27,29)(H,31,32)/t18-,24?/m1/s1
InChIKeyFFUUNQDLHZBUNL-QFADGXAASA-N
MW479.93 g/mol
LogP3.60
Rot. Bonds10

About (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid

(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid (PubChem CID 134170662) has the molecular formula C24H27ClFNO6 and a molecular weight of 479.93 g/mol. Its IUPAC name is (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
PubChem CID134170662
Molecular FormulaC24H27ClFNO6
Molecular Weight479.93 g/mol
Exact Mass479.15
IUPAC Name(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
SMILESCCOC(=O)C(=O)N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(C)(CCO)C(=O)O
InChIInChI=1S/C24H27ClFNO6/c1-3-33-22(30)21(29)27-18(14-24(2,10-11-28)23(31)32)12-15-4-6-16(7-5-15)19-13-17(25)8-9-20(19)26/h4-9,13,18,28H,3,10-12,14H2,1-2H3,(H,27,29)(H,31,32)/t18-,24?/m1/s1
InChIKeyFFUUNQDLHZBUNL-QFADGXAASA-N
XLogP3.60
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.93
LogP ≤ 53.60
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

(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009
(2S,4R)-5-[4-(3-chlorophenyl)-3-fluorophenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 175032879
ethyl 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-ethyl-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 123473819
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 129189574
(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
(2S,4R)-5-[4-(5-chloro-2-methylphenyl)phenyl]-2-(2-hydroxyethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 137443966
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-2-(2-pentoxyethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 139484287
(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)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[[1-(2-hydroxyethyl)triazole-4-carbonyl]amino]-2-(methoxymethyl)-2-methylpentanoic acid
CID 118253956
ethyl 4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
CID 123944354

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid?
The IUPAC name of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid (CID 134170662) is (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid.
What is the SMILES notation for (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid?
The canonical SMILES for (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid is CCOC(=O)C(=O)N[C@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(C)(CCO)C(=O)O.
What is the InChIKey of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid?
The InChIKey is FFUUNQDLHZBUNL-QFADGXAASA-N. The full InChI is InChI=1S/C24H27ClFNO6/c1-3-33-22(30)21(29)27-18(14-24(2,10-11-28)23(31)32)12-15-4-6-16(7-5-15)19-13-17(25)8-9-20(19)26/h4-9,13,18,28H,3,10-12,14H2,1-2H3,(H,27,29)(H,31,32)/t18-,24?/m1/s1.
What are the key properties of (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid?
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid has a molecular weight of 479.93 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid is sourced from PubChem (CID 134170662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).