(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

C31H28N2O15 — CID 126387838

About (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid

(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (PubChem CID 126387838) has the molecular formula C31H28N2O15 and a molecular weight of 668.56 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
• PubChem CID: 126387838
• Molecular Formula: C31H28N2O15
• Molecular Weight: 668.56 g/mol
• Exact Mass: 668.15
• IUPAC Name: (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
• SMILES: COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1OC(C)=O
• InChI: InChI=1S/C31H28N2O15/c1-15-6-9-20(33(41)42)14-21(15)32-28(36)26(47-30(39)18-7-10-22(45-16(2)34)24(12-18)43-4)27(29(37)38)48-31(40)19-8-11-23(46-17(3)35)25(13-19)44-5/h6-14,26-27H,1-5H3,(H,32,36)(H,37,38)/t26-,27-/m0/s1
• InChIKey: SVVFPUWJEKWOBV-SVBPBHIXSA-N
• XLogP: 3.25
• TPSA: 233.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.56
LogP ≤ 5	3.25
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 (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?

The IUPAC name of (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid (CID 126387838) is (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid.

What is the SMILES notation for (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?

The canonical SMILES for (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is COc1cc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)Nc2cc([N+](=O)[O-])ccc2C)ccc1OC(C)=O.

What is the InChIKey of (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?

The InChIKey is SVVFPUWJEKWOBV-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H28N2O15/c1-15-6-9-20(33(41)42)14-21(15)32-28(36)26(47-30(39)18-7-10-22(45-16(2)34)24(12-18)43-4)27(29(37)38)48-31(40)19-8-11-23(46-17(3)35)25(13-19)44-5/h6-14,26-27H,1-5H3,(H,32,36)(H,37,38)/t26-,27-/m0/s1.

What are the key properties of (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid?

(2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid has a molecular weight of 668.56 g/mol, XLogP of 3.25, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126387838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).