(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

C36H30BrNO5 — CID 58718054

About (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid

(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (PubChem CID 58718054) has the molecular formula C36H30BrNO5 and a molecular weight of 636.54 g/mol. Its IUPAC name is (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
• PubChem CID: 58718054
• Molecular Formula: C36H30BrNO5
• Molecular Weight: 636.54 g/mol
• Exact Mass: 635.13
• IUPAC Name: (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid
• SMILES: Cc1ccc(COc2ccc(Br)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3Oc3ccccc3)cc2)C(=O)O)cc1
• InChI: InChI=1S/C36H30BrNO5/c1-24-11-13-26(14-12-24)23-42-33-20-19-28(37)22-31(33)35(39)38-32(36(40)41)21-25-15-17-27(18-16-25)30-9-5-6-10-34(30)43-29-7-3-2-4-8-29/h2-20,22,32H,21,23H2,1H3,(H,38,39)(H,40,41)/t32-/m0/s1
• InChIKey: XFBCNRTURSCWJG-YTTGMZPUSA-N
• XLogP: 8.22
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.54
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?

The IUPAC name of (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid (CID 58718054) is (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is Cc1ccc(COc2ccc(Br)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3Oc3ccccc3)cc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?

The InChIKey is XFBCNRTURSCWJG-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H30BrNO5/c1-24-11-13-26(14-12-24)23-42-33-20-19-28(37)22-31(33)35(39)38-32(36(40)41)21-25-15-17-27(18-16-25)30-9-5-6-10-34(30)43-29-7-3-2-4-8-29/h2-20,22,32H,21,23H2,1H3,(H,38,39)(H,40,41)/t32-/m0/s1.

What are the key properties of (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid?

(2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid has a molecular weight of 636.54 g/mol, XLogP of 8.22, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[5-bromo-2-[(4-methylphenyl)methoxy]benzoyl]amino]-3-[4-(2-phenoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 58718054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).