(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid

C29H41NO5 — CID 171116777

About (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid

(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid (PubChem CID 171116777) has the molecular formula C29H41NO5 and a molecular weight of 483.65 g/mol. Its IUPAC name is (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
• PubChem CID: 171116777
• Molecular Formula: C29H41NO5
• Molecular Weight: 483.65 g/mol
• Exact Mass: 483.30
• IUPAC Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
• InChI: InChI=1S/C29H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(33)30-25(29(34)35)22-24-20-21-26(31)27(32)23-24/h6-7,9-10,12-13,15-16,20-21,23,25,31-32H,2-5,8,11,14,17-19,22H2,1H3,(H,30,33)(H,34,35)/b7-6-,10-9-,13-12-,16-15-/t25-/m0/s1
• InChIKey: ROVSXTPPCHDOJN-IELUMNCWSA-N
• XLogP: 6.36
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.65
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid (CID 171116777) is (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O.

What is the InChIKey of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid?

The InChIKey is ROVSXTPPCHDOJN-IELUMNCWSA-N. The full InChI is InChI=1S/C29H41NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(33)30-25(29(34)35)22-24-20-21-26(31)27(32)23-24/h6-7,9-10,12-13,15-16,20-21,23,25,31-32H,2-5,8,11,14,17-19,22H2,1H3,(H,30,33)(H,34,35)/b7-6-,10-9-,13-12-,16-15-/t25-/m0/s1.

What are the key properties of (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid?

(2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid has a molecular weight of 483.65 g/mol, XLogP of 6.36, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(3,4-dihydroxyphenyl)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]propanoic acid is sourced from PubChem (CID 171116777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).