(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid

C22H27ClFNO3 — CID 129189574

IUPAC(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
SMILESCCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O
InChIInChI=1S/C22H27ClFNO3/c1-3-28-11-10-22(2,21(26)27)14-18(25)12-15-4-6-16(7-5-15)19-13-17(23)8-9-20(19)24/h4-9,13,18H,3,10-12,14,25H2,1-2H3,(H,26,27)/t18-,22-/m1/s1
InChIKeyXKQLGQVTJUSWJN-XMSQKQJNSA-N
MW407.91 g/mol
LogP4.92
Rot. Bonds10

About (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid

(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid (PubChem CID 129189574) has the molecular formula C22H27ClFNO3 and a molecular weight of 407.91 g/mol. Its IUPAC name is (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
PubChem CID129189574
Molecular FormulaC22H27ClFNO3
Molecular Weight407.91 g/mol
Exact Mass407.17
IUPAC Name(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
SMILESCCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O
InChIInChI=1S/C22H27ClFNO3/c1-3-28-11-10-22(2,21(26)27)14-18(25)12-15-4-6-16(7-5-15)19-13-17(23)8-9-20(19)24/h4-9,13,18H,3,10-12,14,25H2,1-2H3,(H,26,27)/t18-,22-/m1/s1
InChIKeyXKQLGQVTJUSWJN-XMSQKQJNSA-N
XLogP4.92
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 139484110
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 129189570
(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 155105000
(4R)-4-amino-2-(2-ethoxyethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 155105037
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(methoxymethyl)-2-methylpentanoate
CID 169283537
ethyl 2,4-diamino-5-[4-(5-chloro-2-fluorophenyl)phenyl]pentanoate
CID 123922584
(4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-[(2-ethoxy-2-oxoacetyl)amino]-2-(2-hydroxyethyl)-2-methylpentanoic acid
CID 134170662
ethyl (2R,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-hydroxypentanoate
CID 86705150
ethyl (2S,4S)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)pentanoate
CID 118259129
4-amino-2-(ethoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 123675450
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-methyl-2-(2-pentoxyethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 139484287
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid?
The IUPAC name of (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid (CID 129189574) is (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid?
The canonical SMILES for (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid is CCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O.
What is the InChIKey of (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid?
The InChIKey is XKQLGQVTJUSWJN-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H27ClFNO3/c1-3-28-11-10-22(2,21(26)27)14-18(25)12-15-4-6-16(7-5-15)19-13-17(23)8-9-20(19)24/h4-9,13,18H,3,10-12,14,25H2,1-2H3,(H,26,27)/t18-,22-/m1/s1.
What are the key properties of (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid?
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid has a molecular weight of 407.91 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid is sourced from PubChem (CID 129189574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).