(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid

C30H29N3O11 — CID 126384927

About (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid

(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid (PubChem CID 126384927) has the molecular formula C30H29N3O11 and a molecular weight of 607.57 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
• PubChem CID: 126384927
• Molecular Formula: C30H29N3O11
• Molecular Weight: 607.57 g/mol
• Exact Mass: 607.18
• IUPAC Name: (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
• SMILES: CCC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1
• InChI: InChI=1S/C30H29N3O11/c1-4-23(34)31-20-13-11-17(12-14-20)26(35)32-33-27(36)24(43-29(39)18-7-5-9-21(15-18)41-2)25(28(37)38)44-30(40)19-8-6-10-22(16-19)42-3/h5-16,24-25H,4H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)/t24-,25-/m0/s1
• InChIKey: LGRYEOOBLCLZTA-DQEYMECFSA-N
• XLogP: 2.35
• TPSA: 195.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid?

The IUPAC name of (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid (CID 126384927) is (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid.

What is the SMILES notation for (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid?

The canonical SMILES for (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid is CCC(=O)Nc1ccc(C(=O)NNC(=O)[C@@H](OC(=O)c2cccc(OC)c2)[C@H](OC(=O)c2cccc(OC)c2)C(=O)O)cc1.

What is the InChIKey of (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid?

The InChIKey is LGRYEOOBLCLZTA-DQEYMECFSA-N. The full InChI is InChI=1S/C30H29N3O11/c1-4-23(34)31-20-13-11-17(12-14-20)26(35)32-33-27(36)24(43-29(39)18-7-5-9-21(15-18)41-2)25(28(37)38)44-30(40)19-8-6-10-22(16-19)42-3/h5-16,24-25H,4H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)(H,37,38)/t24-,25-/m0/s1.

What are the key properties of (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid?

(2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid has a molecular weight of 607.57 g/mol, XLogP of 2.35, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid is sourced from PubChem (CID 126384927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).