(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

C34H29NO13 — CID 126391670

About (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid

(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (PubChem CID 126391670) has the molecular formula C34H29NO13 and a molecular weight of 659.60 g/mol. Its IUPAC name is (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
• PubChem CID: 126391670
• Molecular Formula: C34H29NO13
• Molecular Weight: 659.60 g/mol
• Exact Mass: 659.16
• IUPAC Name: (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
• SMILES: COc1cc(C(=O)O[C@H](C(=O)Nc2cccc3ccccc23)[C@@H](OC(=O)c2ccc(OC(C)=O)c(OC)c2)C(=O)O)ccc1OC(C)=O
• InChI: InChI=1S/C34H29NO13/c1-18(36)45-25-14-12-21(16-27(25)43-3)33(41)47-29(31(38)35-24-11-7-9-20-8-5-6-10-23(20)24)30(32(39)40)48-34(42)22-13-15-26(46-19(2)37)28(17-22)44-4/h5-17,29-30H,1-4H3,(H,35,38)(H,39,40)/t29-,30+/m0/s1
• InChIKey: NTFRDTWRKXWLIG-XZWHSSHBSA-N
• XLogP: 4.18
• TPSA: 190.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.60
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-(naphthalen-1-ylamino)-4-oxobutanoic acid?

The IUPAC name of (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid (CID 126391670) is (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid.

What is the SMILES notation for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?

The canonical SMILES for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is COc1cc(C(=O)O[C@H](C(=O)Nc2cccc3ccccc23)[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-(naphthalen-1-ylamino)-4-oxobutanoic acid?

The InChIKey is NTFRDTWRKXWLIG-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H29NO13/c1-18(36)45-25-14-12-21(16-27(25)43-3)33(41)47-29(31(38)35-24-11-7-9-20-8-5-6-10-23(20)24)30(32(39)40)48-34(42)22-13-15-26(46-19(2)37)28(17-22)44-4/h5-17,29-30H,1-4H3,(H,35,38)(H,39,40)/t29-,30+/m0/s1.

What are the key properties of (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid?

(2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid has a molecular weight of 659.60 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2,3-bis[(4-acetyloxy-3-methoxybenzoyl)oxy]-4-(naphthalen-1-ylamino)-4-oxobutanoic acid is sourced from PubChem (CID 126391670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).