(3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

C24H28ClNO5 — CID 59607872

IUPAC(3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESCCCCOC(=O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H28ClNO5/c1-2-3-13-31-24(30)12-11-22(27)26-21(16-23(28)29)14-17-7-9-18(10-8-17)19-5-4-6-20(25)15-19/h4-10,15,21H,2-3,11-14,16H2,1H3,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyJZPSPJKNLFZTJU-OAQYLSRUSA-N
MW445.94 g/mol
LogP4.63
Rot. Bonds12

About (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid

(3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (PubChem CID 59607872) has the molecular formula C24H28ClNO5 and a molecular weight of 445.94 g/mol. Its IUPAC name is (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
PubChem CID59607872
Molecular FormulaC24H28ClNO5
Molecular Weight445.94 g/mol
Exact Mass445.17
IUPAC Name(3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
SMILESCCCCOC(=O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C24H28ClNO5/c1-2-3-13-31-24(30)12-11-22(27)26-21(16-23(28)29)14-17-7-9-18(10-8-17)19-5-4-6-20(25)15-19/h4-10,15,21H,2-3,11-14,16H2,1H3,(H,26,27)(H,28,29)/t21-/m1/s1
InChIKeyJZPSPJKNLFZTJU-OAQYLSRUSA-N
XLogP4.63
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.94
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Sacubitril
CID 9811834
Sacubitrilat
CID 10430040
(R)-4-(1-carboxy-3-(3'-chlorobiphenyl-4-yl)propan-2-ylamino)-4-oxobutanoic acid
CID 59607741
CC-0651
CID 53239927
(2R,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 57335180
Catpb
CID 53308747
Valsartan Impurity 66
CID 9977260
(4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 155516431
(S)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-pentanoic acid
CID 9976354
(2S,4R)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid
CID 9977261
(2S,4S)-5-Biphenyl-4-yl-4-(3-carboxy-propionylamino)-2-methyl-pentanoic acid
CID 10068537
4-[[(2R)-1-carboxy-3-[4-(3-ethylphenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607562

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The IUPAC name of (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid (CID 59607872) is (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid.
What is the SMILES notation for (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The canonical SMILES for (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is CCCCOC(=O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
The InChIKey is JZPSPJKNLFZTJU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H28ClNO5/c1-2-3-13-31-24(30)12-11-22(27)26-21(16-23(28)29)14-17-7-9-18(10-8-17)19-5-4-6-20(25)15-19/h4-10,15,21H,2-3,11-14,16H2,1H3,(H,26,27)(H,28,29)/t21-/m1/s1.
What are the key properties of (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid?
(3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid has a molecular weight of 445.94 g/mol, XLogP of 4.63, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(4-butoxy-4-oxobutanoyl)amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid is sourced from PubChem (CID 59607872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).