(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid

C23H26ClNO5 — CID 59607875

IUPAC(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid
SMILESCCOC(=O)CCCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26ClNO5/c1-2-30-23(29)8-4-7-21(26)25-20(15-22(27)28)13-16-9-11-17(12-10-16)18-5-3-6-19(24)14-18/h3,5-6,9-12,14,20H,2,4,7-8,13,15H2,1H3,(H,25,26)(H,27,28)/t20-/m1/s1
InChIKeyOUTIJGBZTOPNCB-HXUWFJFHSA-N
MW431.92 g/mol
LogP4.24
Rot. Bonds11

About (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid

(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid (PubChem CID 59607875) has the molecular formula C23H26ClNO5 and a molecular weight of 431.92 g/mol. Its IUPAC name is (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid.

Molecular Properties

Compound Name(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid
PubChem CID59607875
Molecular FormulaC23H26ClNO5
Molecular Weight431.92 g/mol
Exact Mass431.15
IUPAC Name(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid
SMILESCCOC(=O)CCCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H26ClNO5/c1-2-30-23(29)8-4-7-21(26)25-20(15-22(27)28)13-16-9-11-17(12-10-16)18-5-3-6-19(24)14-18/h3,5-6,9-12,14,20H,2,4,7-8,13,15H2,1H3,(H,25,26)(H,27,28)/t20-/m1/s1
InChIKeyOUTIJGBZTOPNCB-HXUWFJFHSA-N
XLogP4.24
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid with MolForge

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Related Compounds

(R)-4-(1-carboxy-3-(3'-chlorobiphenyl-4-yl)propan-2-ylamino)-4-oxobutanoic acid
CID 59607741
(2R,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 57335180
Catpb
CID 53308747
(4S)-4-(3-carboxypropanoylamino)-5-[4-(3-chlorophenyl)phenyl]-2-methylpentanoic acid
CID 155516431
4-[[(2R)-1-carboxy-3-[4-(2-chlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607602
4-[[(2R)-1-carboxy-3-[4-(3-chloro-5-fluorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607723
(2S,4S)-4-(3-carboxy-propionylamino)-5-(3'-chloro-biphenyl-4-yl)-2-methyl-pentanoic acid
CID 68749792
(3R)-3-[[(Z)-4-amino-2-hydroxy-4-oxobut-2-enoyl]amino]-4-[4-(3-chlorophenyl)phenyl]butanoic acid
CID 59607594
4-[[(2R)-1-carboxy-3-[4-(2,5-dichlorophenyl)phenyl]propan-2-yl]amino]-4-oxobutanoic acid
CID 59607785
(R)-3-(3-Carboxymethyl-ureido)-4-(3'-chloro-biphenyl-4-yl)-butyric acid
CID 59607856
US8822534, Example 11-11
CID 59607890
(3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-(3-phosphonopropanoylamino)butanoic acid
CID 76955654

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid?
The IUPAC name of (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid (CID 59607875) is (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid.
What is the SMILES notation for (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid?
The canonical SMILES for (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid is CCOC(=O)CCCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid?
The InChIKey is OUTIJGBZTOPNCB-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26ClNO5/c1-2-30-23(29)8-4-7-21(26)25-20(15-22(27)28)13-16-9-11-17(12-10-16)18-5-3-6-19(24)14-18/h3,5-6,9-12,14,20H,2,4,7-8,13,15H2,1H3,(H,25,26)(H,27,28)/t20-/m1/s1.
What are the key properties of (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid?
(3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid has a molecular weight of 431.92 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3-chlorophenyl)phenyl]-3-[(5-ethoxy-5-oxopentanoyl)amino]butanoic acid is sourced from PubChem (CID 59607875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).