3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

C26H29N2O7P — CID 70053893

About 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid

3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (PubChem CID 70053893) has the molecular formula C26H29N2O7P and a molecular weight of 512.50 g/mol. Its IUPAC name is 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
• PubChem CID: 70053893
• Molecular Formula: C26H29N2O7P
• Molecular Weight: 512.50 g/mol
• Exact Mass: 512.17
• IUPAC Name: 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
• SMILES: COc1ccc(N(CP(=O)(O)O)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C26H29N2O7P/c1-35-23-13-11-22(12-14-23)28(18-36(32,33)34)24(26(31)27-16-15-25(29)30)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-14,24H,15-18H2,1H3,(H,27,31)(H,29,30)(H2,32,33,34)/t24-/m0/s1
• InChIKey: GFUPQWLHNANBDD-DEOSSOPVSA-N
• XLogP: 3.51
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid (CID 70053893) is 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is COc1ccc(N(CP(=O)(O)O)[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCCC(=O)O)cc1.

What is the InChIKey of 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?

The InChIKey is GFUPQWLHNANBDD-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29N2O7P/c1-35-23-13-11-22(12-14-23)28(18-36(32,33)34)24(26(31)27-16-15-25(29)30)17-19-7-9-21(10-8-19)20-5-3-2-4-6-20/h2-14,24H,15-18H2,1H3,(H,27,31)(H,29,30)(H2,32,33,34)/t24-/m0/s1.

What are the key properties of 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid?

3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid has a molecular weight of 512.50 g/mol, XLogP of 3.51, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-2-[4-methoxy-N-(phosphonomethyl)anilino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 70053893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).