(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid

C₂₆H₂₄ClNO₅ — CID 71073851

About (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid

(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid (PubChem CID 71073851) has the molecular formula C₂₆H₂₄ClNO₅ and a molecular weight of 465.93 g/mol. Its IUPAC name is (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid
• PubChem CID: 71073851
• Molecular Formula: C₂₆H₂₄ClNO₅
• Molecular Weight: 465.93 g/mol
• Exact Mass: 465.13
• IUPAC Name: (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid
• SMILES: Cc1ccc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)cc1-c1ccccc1CC(=O)O
• InChI: InChI=1S/C26H24ClNO5/c1-16-10-11-19(13-22(16)21-8-4-2-6-17(21)14-24(29)30)26(33)28-20(15-25(31)32)12-18-7-3-5-9-23(18)27/h2-11,13,20H,12,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t20-/m1/s1
• InChIKey: WTTBAVCMSJQZBO-HXUWFJFHSA-N
• XLogP: 4.76
• TPSA: 103.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.93
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid?

The IUPAC name of (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid (CID 71073851) is (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid.

What is the SMILES notation for (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid?

The canonical SMILES for (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid is Cc1ccc(C(=O)N[C@@H](CC(=O)O)Cc2ccccc2Cl)cc1-c1ccccc1CC(=O)O.

What is the InChIKey of (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid?

The InChIKey is WTTBAVCMSJQZBO-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-16-10-11-19(13-22(16)21-8-4-2-6-17(21)14-24(29)30)26(33)28-20(15-25(31)32)12-18-7-3-5-9-23(18)27/h2-11,13,20H,12,14-15H2,1H3,(H,28,33)(H,29,30)(H,31,32)/t20-/m1/s1.

What are the key properties of (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid?

(3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid has a molecular weight of 465.93 g/mol, XLogP of 4.76, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[3-[2-(carboxymethyl)phenyl]-4-methylbenzoyl]amino]-4-(2-chlorophenyl)butanoic acid is sourced from PubChem (CID 71073851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 71073851 — identifiers, structure, computed properties (public domain)

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