2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid

C36H30Cl4N2O10 — CID 67631300

About 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid

2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid (PubChem CID 67631300) has the molecular formula C36H30Cl4N2O10 and a molecular weight of 792.45 g/mol. Its IUPAC name is 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
• PubChem CID: 67631300
• Molecular Formula: C36H30Cl4N2O10
• Molecular Weight: 792.45 g/mol
• Exact Mass: 790.07
• IUPAC Name: 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid
• SMILES: O=C(O)C(C(=O)C(C(=O)O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl.O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C19H20N2O5.C17H10Cl4O5/c22-17(23)12-20-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15;18-7-3-1-4-8(19)11(7)13(16(23)24)15(22)14(17(25)26)12-9(20)5-2-6-10(12)21/h1-10,16H,11-13H2,(H,20,24)(H,21,25)(H,22,23);1-6,13-14H,(H,23,24)(H,25,26)/t16-;/m0./s1
• InChIKey: SUXWZGALOCSCCZ-NTISSMGPSA-N
• XLogP: 6.63
• TPSA: 196.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.45
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?

The IUPAC name of 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid (CID 67631300) is 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid.

What is the SMILES notation for 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?

The canonical SMILES for 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid is O=C(O)C(C(=O)C(C(=O)O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl.O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?

The InChIKey is SUXWZGALOCSCCZ-NTISSMGPSA-N. The full InChI is InChI=1S/C19H20N2O5.C17H10Cl4O5/c22-17(23)12-20-18(24)16(11-14-7-3-1-4-8-14)21-19(25)26-13-15-9-5-2-6-10-15;18-7-3-1-4-8(19)11(7)13(16(23)24)15(22)14(17(25)26)12-9(20)5-2-6-10(12)21/h1-10,16H,11-13H2,(H,20,24)(H,21,25)(H,22,23);1-6,13-14H,(H,23,24)(H,25,26)/t16-;/m0./s1.

What are the key properties of 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid?

2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid has a molecular weight of 792.45 g/mol, XLogP of 6.63, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(2,6-dichlorophenyl)-3-oxopentanedioic acid;2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 67631300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).