(2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid

C27H23BrN2O8 — CID 126385774

About (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid

(2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (PubChem CID 126385774) has the molecular formula C27H23BrN2O8 and a molecular weight of 583.39 g/mol. Its IUPAC name is (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
• PubChem CID: 126385774
• Molecular Formula: C27H23BrN2O8
• Molecular Weight: 583.39 g/mol
• Exact Mass: 582.06
• IUPAC Name: (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
• SMILES: Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)NNC(=O)c2ccc(Br)cc2)c1
• InChI: InChI=1S/C27H23BrN2O8/c1-15-5-3-7-18(13-15)26(35)37-21(24(32)30-29-23(31)17-9-11-20(28)12-10-17)22(25(33)34)38-27(36)19-8-4-6-16(2)14-19/h3-14,21-22H,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t21-,22-/m0/s1
• InChIKey: DOEFLDJWDCFPPM-VXKWHMMOSA-N
• XLogP: 3.36
• TPSA: 148.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.39
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?

The IUPAC name of (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid (CID 126385774) is (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid.

What is the SMILES notation for (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?

The canonical SMILES for (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is Cc1cccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2cccc(C)c2)C(=O)NNC(=O)c2ccc(Br)cc2)c1.

What is the InChIKey of (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?

The InChIKey is DOEFLDJWDCFPPM-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H23BrN2O8/c1-15-5-3-7-18(13-15)26(35)37-21(24(32)30-29-23(31)17-9-11-20(28)12-10-17)22(25(33)34)38-27(36)19-8-4-6-16(2)14-19/h3-14,21-22H,1-2H3,(H,29,31)(H,30,32)(H,33,34)/t21-,22-/m0/s1.

What are the key properties of (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid?

(2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid has a molecular weight of 583.39 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-4-[2-(4-bromobenzoyl)hydrazinyl]-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 126385774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).