(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid

C35H35ClN2O5 — CID 69128127

About (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid (PubChem CID 69128127) has the molecular formula C35H35ClN2O5 and a molecular weight of 599.13 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid
• PubChem CID: 69128127
• Molecular Formula: C35H35ClN2O5
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.22
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid
• SMILES: CC(C)C(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(Cl)c1
• InChI: InChI=1S/C35H35ClN2O5/c1-24(2)34(40)38(28-13-8-12-27(36)23-28)20-9-21-43-29-18-16-25(17-19-29)22-32(35(41)42)37-31-15-7-6-14-30(31)33(39)26-10-4-3-5-11-26/h3-8,10-19,23-24,32,37H,9,20-22H2,1-2H3,(H,41,42)/t32-/m0/s1
• InChIKey: DMAPKGVIIPFLSS-YTTGMZPUSA-N
• XLogP: 7.14
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid (CID 69128127) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid is CC(C)C(=O)N(CCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(Cl)c1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid?

The InChIKey is DMAPKGVIIPFLSS-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H35ClN2O5/c1-24(2)34(40)38(28-13-8-12-27(36)23-28)20-9-21-43-29-18-16-25(17-19-29)22-32(35(41)42)37-31-15-7-6-14-30(31)33(39)26-10-4-3-5-11-26/h3-8,10-19,23-24,32,37H,9,20-22H2,1-2H3,(H,41,42)/t32-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid has a molecular weight of 599.13 g/mol, XLogP of 7.14, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-chloro-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69128127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).