(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid

C38H59NO10 — CID 123488896

About (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 123488896) has the molecular formula C38H59NO10 and a molecular weight of 689.89 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 123488896
• Molecular Formula: C38H59NO10
• Molecular Weight: 689.89 g/mol
• Exact Mass: 689.41
• IUPAC Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C38H59NO10/c1-4-5-6-7-8-11-14-17-30(40)18-15-12-9-10-13-16-19-32(38(48,37(46)47)27-34(41)42)35(43)39-33(36(44)45)26-29-20-22-31(23-21-29)49-25-24-28(2)3/h16,19-23,28,32-33,48H,4-15,17-18,24-27H2,1-3H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/t32-,33+,38+/m1/s1
• InChIKey: YRLOFSDTYLWKFU-GQNZDDNNSA-N
• XLogP: 6.74
• TPSA: 187.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.89
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid (CID 123488896) is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid.

What is the SMILES notation for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid?

The canonical SMILES for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(OCCC(C)C)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is YRLOFSDTYLWKFU-GQNZDDNNSA-N. The full InChI is InChI=1S/C38H59NO10/c1-4-5-6-7-8-11-14-17-30(40)18-15-12-9-10-13-16-19-32(38(48,37(46)47)27-34(41)42)35(43)39-33(36(44)45)26-29-20-22-31(23-21-29)49-25-24-28(2)3/h16,19-23,28,32-33,48H,4-15,17-18,24-27H2,1-3H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/t32-,33+,38+/m1/s1.

What are the key properties of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid?

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 689.89 g/mol, XLogP of 6.74, 29 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 123488896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).