(4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid

C24H29NO11 — CID 126706248

About (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid

(4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid (PubChem CID 126706248) has the molecular formula C24H29NO11 and a molecular weight of 507.49 g/mol. Its IUPAC name is (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid
• PubChem CID: 126706248
• Molecular Formula: C24H29NO11
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.17
• IUPAC Name: (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid
• SMILES: C/C=C1/C(ON[C@H](C=O)CCC(=O)O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C24H29NO11/c1-3-16-17(11-22(31)34-9-8-14-4-6-19(27)20(28)10-14)18(23(32)33-2)13-35-24(16)36-25-15(12-26)5-7-21(29)30/h3-4,6,10,12-13,15,17,24-25,27-28H,5,7-9,11H2,1-2H3,(H,29,30)/b16-3+/t15-,17?,24?/m0/s1
• InChIKey: MSOZDKGTNZPEMO-PLIZNQLTSA-N
• XLogP: 1.50
• TPSA: 177.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid (CID 126706248) is (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid is C/C=C1/C(ON[C@H](C=O)CCC(=O)O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1.

What is the InChIKey of (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid?

The InChIKey is MSOZDKGTNZPEMO-PLIZNQLTSA-N. The full InChI is InChI=1S/C24H29NO11/c1-3-16-17(11-22(31)34-9-8-14-4-6-19(27)20(28)10-14)18(23(32)33-2)13-35-24(16)36-25-15(12-26)5-7-21(29)30/h3-4,6,10,12-13,15,17,24-25,27-28H,5,7-9,11H2,1-2H3,(H,29,30)/b16-3+/t15-,17?,24?/m0/s1.

What are the key properties of (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid?

(4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid has a molecular weight of 507.49 g/mol, XLogP of 1.50, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(3E)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethylidene-5-methoxycarbonyl-4H-pyran-2-yl]oxyamino]-5-oxopentanoic acid is sourced from PubChem (CID 126706248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).