3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid

C30H25Cl2N3O4 — CID 146240025

About 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid (PubChem CID 146240025) has the molecular formula C30H25Cl2N3O4 and a molecular weight of 562.45 g/mol. Its IUPAC name is 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid
• PubChem CID: 146240025
• Molecular Formula: C30H25Cl2N3O4
• Molecular Weight: 562.45 g/mol
• Exact Mass: 561.12
• IUPAC Name: 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)c1ccc(N[C@H](C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H25Cl2N3O4/c31-22-10-15-25(26(32)18-22)19-6-11-24(12-7-19)35-30(39)28(20-4-2-1-3-5-20)34-23-13-8-21(9-14-23)29(38)33-17-16-27(36)37/h1-15,18,28,34H,16-17H2,(H,33,38)(H,35,39)(H,36,37)/t28-/m0/s1
• InChIKey: PSQYDFRGDGLBBE-NDEPHWFRSA-N
• XLogP: 6.66
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.45
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid (CID 146240025) is 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(N[C@H](C(=O)Nc2ccc(-c3ccc(Cl)cc3Cl)cc2)c2ccccc2)cc1.

What is the InChIKey of 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid?

The InChIKey is PSQYDFRGDGLBBE-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H25Cl2N3O4/c31-22-10-15-25(26(32)18-22)19-6-11-24(12-7-19)35-30(39)28(20-4-2-1-3-5-20)34-23-13-8-21(9-14-23)29(38)33-17-16-27(36)37/h1-15,18,28,34H,16-17H2,(H,33,38)(H,35,39)(H,36,37)/t28-/m0/s1.

What are the key properties of 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid?

3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 562.45 g/mol, XLogP of 6.66, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(1S)-2-[4-(2,4-dichlorophenyl)anilino]-2-oxo-1-phenylethyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 146240025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).