(4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid

C24H29NO11 — CID 126711422

About (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid

(4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid (PubChem CID 126711422) has the molecular formula C24H29NO11 and a molecular weight of 507.49 g/mol. Its IUPAC name is (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid
• PubChem CID: 126711422
• Molecular Formula: C24H29NO11
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.17
• IUPAC Name: (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid
• SMILES: C=CC1C(OC(=O)[C@@H](N)CCC(=O)O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1
• InChI: InChI=1S/C24H29NO11/c1-3-14-15(11-21(30)34-9-8-13-4-6-18(26)19(27)10-13)16(22(31)33-2)12-35-24(14)36-23(32)17(25)5-7-20(28)29/h3-4,6,10,12,14-15,17,24,26-27H,1,5,7-9,11,25H2,2H3,(H,28,29)/t14?,15?,17-,24?/m0/s1
• InChIKey: WTTLOZGTPGQUJS-LRYMSKMNSA-N
• XLogP: 1.14
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	1.14
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': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid (CID 126711422) is (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid is C=CC1C(OC(=O)[C@@H](N)CCC(=O)O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1.

What is the InChIKey of (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid?

The InChIKey is WTTLOZGTPGQUJS-LRYMSKMNSA-N. The full InChI is InChI=1S/C24H29NO11/c1-3-14-15(11-21(30)34-9-8-13-4-6-18(26)19(27)10-13)16(22(31)33-2)12-35-24(14)36-23(32)17(25)5-7-20(28)29/h3-4,6,10,12,14-15,17,24,26-27H,1,5,7-9,11,25H2,2H3,(H,28,29)/t14?,15?,17-,24?/m0/s1.

What are the key properties of (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid?

(4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid has a molecular weight of 507.49 g/mol, XLogP of 1.14, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-amino-5-[[4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-3-ethenyl-5-methoxycarbonyl-3,4-dihydro-2H-pyran-2-yl]oxy]-5-oxopentanoic acid is sourced from PubChem (CID 126711422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).