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

C35H53NO10 — CID 21158271

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

2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid (PubChem CID 21158271) has the molecular formula C35H53NO10 and a molecular weight of 647.81 g/mol. Its IUPAC name is 2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
• PubChem CID: 21158271
• Molecular Formula: C35H53NO10
• Molecular Weight: 647.81 g/mol
• Exact Mass: 647.37
• IUPAC Name: 2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
• SMILES: CCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(OCCC(C)C)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C35H53NO10/c1-4-5-6-11-14-27(37)15-12-9-7-8-10-13-16-29(35(45,34(43)44)24-31(38)39)32(40)36-30(33(41)42)23-26-17-19-28(20-18-26)46-22-21-25(2)3/h13,16-20,25,29-30,45H,4-12,14-15,21-24H2,1-3H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b16-13+
• InChIKey: GEYRYKYKYSVOKV-DTQAZKPQSA-N
• XLogP: 5.57
• TPSA: 187.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.81
LogP ≤ 5	5.57
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 2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid (CID 21158271) is 2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid.

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

The canonical SMILES for 2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid is CCCCCCC(=O)CCCCCC/C=C/C(C(=O)NC(Cc1ccc(OCCC(C)C)cc1)C(=O)O)C(O)(CC(=O)O)C(=O)O.

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

The InChIKey is GEYRYKYKYSVOKV-DTQAZKPQSA-N. The full InChI is InChI=1S/C35H53NO10/c1-4-5-6-11-14-27(37)15-12-9-7-8-10-13-16-29(35(45,34(43)44)24-31(38)39)32(40)36-30(33(41)42)23-26-17-19-28(20-18-26)46-22-21-25(2)3/h13,16-20,25,29-30,45H,4-12,14-15,21-24H2,1-3H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b16-13+.

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

2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 647.81 g/mol, XLogP of 5.57, 26 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-1-[[1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 21158271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).