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

C38H51NO10 — CID 6320815

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

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 6320815) has the molecular formula C38H51NO10 and a molecular weight of 681.82 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 6320815
• Molecular Formula: C38H51NO10
• Molecular Weight: 681.82 g/mol
• Exact Mass: 681.35
• IUPAC Name: (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(Oc2cccc(C)c2)cc1)C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C38H51NO10/c1-3-4-5-8-11-16-29(40)17-12-9-6-7-10-13-19-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-28-20-22-30(23-21-28)49-31-18-14-15-27(2)24-31/h13-15,18-24,32-33,48H,3-12,16-17,25-26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/t32-,33+,38+/m1/s1
• InChIKey: DYDLNZMGWDSOQD-GQNZDDNNSA-N
• XLogP: 6.63
• TPSA: 187.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 25
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.82
LogP ≤ 5	6.63
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-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 6320815) is (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid.

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

The canonical SMILES for (2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCCC(=O)CCCCCCC=C[C@H](C(=O)N[C@@H](Cc1ccc(Oc2cccc(C)c2)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-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The InChIKey is DYDLNZMGWDSOQD-GQNZDDNNSA-N. The full InChI is InChI=1S/C38H51NO10/c1-3-4-5-8-11-16-29(40)17-12-9-6-7-10-13-19-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-28-20-22-30(23-21-28)49-31-18-14-15-27(2)24-31/h13-15,18-24,32-33,48H,3-12,16-17,25-26H2,1-2H3,(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-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid?

(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 681.82 g/mol, XLogP of 6.63, 25 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-methylphenoxy)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 6320815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).