(2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

C36H53NO9 — CID 123954516

About (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid

(2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (PubChem CID 123954516) has the molecular formula C36H53NO9 and a molecular weight of 643.82 g/mol. Its IUPAC name is (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• PubChem CID: 123954516
• Molecular Formula: C36H53NO9
• Molecular Weight: 643.82 g/mol
• Exact Mass: 643.37
• IUPAC Name: (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid
• SMILES: CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CCOC)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C36H53NO9/c1-4-6-8-11-14-17-29(38)18-15-12-9-10-13-16-19-31(36(44,35(42)43)24-26-45-3)33(39)37-32(34(40)41)27-28-20-22-30(23-21-28)46-25-7-5-2/h16,19-23,31-32,44H,4,6,8-15,17-18,24-27H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t31-,32+,36+/m1/s1
• InChIKey: NRSJBGRRXXAKIF-QCNZEISBSA-N
• XLogP: 5.50
• TPSA: 159.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.82
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The IUPAC name of (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid (CID 123954516) is (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid.

What is the SMILES notation for (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The canonical SMILES for (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@@](O)(CCOC)C(=O)O)C(=O)O)cc1.

What is the InChIKey of (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

The InChIKey is NRSJBGRRXXAKIF-QCNZEISBSA-N. The full InChI is InChI=1S/C36H53NO9/c1-4-6-8-11-14-17-29(38)18-15-12-9-10-13-16-19-31(36(44,35(42)43)24-26-45-3)33(39)37-32(34(40)41)27-28-20-22-30(23-21-28)46-25-7-5-2/h16,19-23,31-32,44H,4,6,8-15,17-18,24-27H2,1-3H3,(H,37,39)(H,40,41)(H,42,43)/t31-,32+,36+/m1/s1.

What are the key properties of (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid?

(2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid has a molecular weight of 643.82 g/mol, XLogP of 5.50, 26 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[(1S)-2-(4-but-2-ynoxyphenyl)-1-carboxyethyl]carbamoyl]-2-hydroxy-2-(2-methoxyethyl)-12-oxononadec-4-enoic acid is sourced from PubChem (CID 123954516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).