(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid

C22H28ClNO3 — CID 155105000

IUPAC(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
SMILESCCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C22H28ClNO3/c1-3-27-12-11-22(2,21(25)26)15-20(24)13-16-7-9-17(10-8-16)18-5-4-6-19(23)14-18/h4-10,14,20H,3,11-13,15,24H2,1-2H3,(H,25,26)/t20-,22-/m1/s1
InChIKeyIVCZEIGOFIPDPF-IFMALSPDSA-N
MW389.92 g/mol
LogP4.78
Rot. Bonds10

About (2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid

(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid (PubChem CID 155105000) has the molecular formula C22H28ClNO3 and a molecular weight of 389.92 g/mol. Its IUPAC name is (2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
PubChem CID155105000
Molecular FormulaC22H28ClNO3
Molecular Weight389.92 g/mol
Exact Mass389.18
IUPAC Name(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
SMILESCCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O
InChIInChI=1S/C22H28ClNO3/c1-3-27-12-11-22(2,21(25)26)15-20(24)13-16-7-9-17(10-8-16)18-5-4-6-19(23)14-18/h4-10,14,20H,3,11-13,15,24H2,1-2H3,(H,25,26)/t20-,22-/m1/s1
InChIKeyIVCZEIGOFIPDPF-IFMALSPDSA-N
XLogP4.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.92
LogP ≤ 54.78
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

(4R)-4-amino-2-(2-ethoxyethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 155105037
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 129189574
4-amino-2-(ethoxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid
CID 123675450
benzyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 129189570
ethyl (2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoate
CID 139484110
ethyl (4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoate
CID 90399401
(2S,4R)-4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoic acid;ethyl (2S,4R)-4-amino-2-(hydroxymethyl)-2-methyl-5-(4-phenylphenyl)pentanoate
CID 161128828
chloromethane;ethyl (2R,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate;ethyl (2S,3R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 159184442
(2S,4R)-5-[4-(3-chlorophenyl)phenyl]-2-[2-(2-hydroxyethoxy)ethyl]-2-methyl-4-[(3-oxo-1,2-oxazole-5-carbonyl)amino]pentanoic acid
CID 155105045
ethyl (2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoate
CID 67208813
4-amino-5-[4-(3-chlorophenyl)phenyl]-2-hydroxypentanoic acid
CID 123714771
(2R)-3-amino-4-[4-(3-chlorophenyl)phenyl]-2-methoxybutanoic acid
CID 141436142

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid?
The IUPAC name of (2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid (CID 155105000) is (2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid?
The canonical SMILES for (2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid is CCOCC[C@](C)(C[C@H](N)Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)O.
What is the InChIKey of (2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid?
The InChIKey is IVCZEIGOFIPDPF-IFMALSPDSA-N. The full InChI is InChI=1S/C22H28ClNO3/c1-3-27-12-11-22(2,21(25)26)15-20(24)13-16-7-9-17(10-8-16)18-5-4-6-19(23)14-18/h4-10,14,20H,3,11-13,15,24H2,1-2H3,(H,25,26)/t20-,22-/m1/s1.
What are the key properties of (2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid?
(2S,4R)-4-amino-5-[4-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid has a molecular weight of 389.92 g/mol, XLogP of 4.78, 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-(3-chlorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid is sourced from PubChem (CID 155105000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).