(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid

C30H26N2O15 — CID 126390696

About (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid

(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid (PubChem CID 126390696) has the molecular formula C30H26N2O15 and a molecular weight of 654.54 g/mol. Its IUPAC name is (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid
• PubChem CID: 126390696
• Molecular Formula: C30H26N2O15
• Molecular Weight: 654.54 g/mol
• Exact Mass: 654.13
• IUPAC Name: (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid
• SMILES: COc1cc(C(=O)O[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O
• InChI: InChI=1S/C30H26N2O15/c1-15(33)44-21-10-8-17(12-23(21)42-3)29(38)46-25(27(35)31-19-6-5-7-20(14-19)32(40)41)26(28(36)37)47-30(39)18-9-11-22(45-16(2)34)24(13-18)43-4/h5-14,25-26H,1-4H3,(H,31,35)(H,36,37)/t25-,26+/m0/s1
• InChIKey: LHJTZWYPVZZXCZ-IZZNHLLZSA-N
• XLogP: 2.94
• TPSA: 233.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.54
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid?

The IUPAC name of (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid (CID 126390696) is (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid.

What is the SMILES notation for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid?

The canonical SMILES for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid is COc1cc(C(=O)O[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O.

What is the InChIKey of (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid?

The InChIKey is LHJTZWYPVZZXCZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C30H26N2O15/c1-15(33)44-21-10-8-17(12-23(21)42-3)29(38)46-25(27(35)31-19-6-5-7-20(14-19)32(40)41)26(28(36)37)47-30(39)18-9-11-22(45-16(2)34)24(13-18)43-4/h5-14,25-26H,1-4H3,(H,31,35)(H,36,37)/t25-,26+/m0/s1.

What are the key properties of (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid?

(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid has a molecular weight of 654.54 g/mol, XLogP of 2.94, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(3-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126390696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).