(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid

C25H28Cl2O12 — CID 138688678

About (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid (PubChem CID 138688678) has the molecular formula C25H28Cl2O12 and a molecular weight of 591.39 g/mol. Its IUPAC name is (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
• PubChem CID: 138688678
• Molecular Formula: C25H28Cl2O12
• Molecular Weight: 591.39 g/mol
• Exact Mass: 590.10
• IUPAC Name: (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
• SMILES: C=C(CC)C(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O)c(Cl)c1Cl
• InChI: InChI=1S/C25H28Cl2O12/c1-7-11(2)21(29)16-8-9-17(20(27)19(16)26)35-10-18(28)36-13(4)23(32)38-15(6)25(34)39-14(5)24(33)37-12(3)22(30)31/h8-9,12-15H,2,7,10H2,1,3-6H3,(H,30,31)/t12-,13-,14-,15-/m0/s1
• InChIKey: NWQOVOSEBFUQJL-AJNGGQMLSA-N
• XLogP: 3.33
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.39
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid?

The IUPAC name of (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid (CID 138688678) is (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid?

The canonical SMILES for (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid is C=C(CC)C(=O)c1ccc(OCC(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O[C@@H](C)C(=O)O)c(Cl)c1Cl.

What is the InChIKey of (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid?

The InChIKey is NWQOVOSEBFUQJL-AJNGGQMLSA-N. The full InChI is InChI=1S/C25H28Cl2O12/c1-7-11(2)21(29)16-8-9-17(20(27)19(16)26)35-10-18(28)36-13(4)23(32)38-15(6)25(34)39-14(5)24(33)37-12(3)22(30)31/h8-9,12-15H,2,7,10H2,1,3-6H3,(H,30,31)/t12-,13-,14-,15-/m0/s1.

What are the key properties of (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid?

(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid has a molecular weight of 591.39 g/mol, XLogP of 3.33, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[2-[2,3-dichloro-4-(2-methylidenebutanoyl)phenoxy]acetyl]oxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid is sourced from PubChem (CID 138688678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).