(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid

C32H49NO6 — CID 123838391

About (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid

(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid (PubChem CID 123838391) has the molecular formula C32H49NO6 and a molecular weight of 543.75 g/mol. Its IUPAC name is (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid
• PubChem CID: 123838391
• Molecular Formula: C32H49NO6
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.36
• IUPAC Name: (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid
• SMILES: C=CCOc1ccc(CCNC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@](C)(O)C(=O)O)cc1
• InChI: InChI=1S/C32H49NO6/c1-4-6-7-10-13-16-27(34)17-14-11-8-9-12-15-18-29(32(3,38)31(36)37)30(35)33-24-23-26-19-21-28(22-20-26)39-25-5-2/h5,15,18-22,29,38H,2,4,6-14,16-17,23-25H2,1,3H3,(H,33,35)(H,36,37)/t29-,32+/m1/s1
• InChIKey: MOQHFUMBYAHSCF-PPTMTGTBSA-N
• XLogP: 6.19
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 23
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid?

The IUPAC name of (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid (CID 123838391) is (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid.

What is the SMILES notation for (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid?

The canonical SMILES for (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid is C=CCOc1ccc(CCNC(=O)[C@@H](C=CCCCCCCC(=O)CCCCCCC)[C@](C)(O)C(=O)O)cc1.

What is the InChIKey of (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid?

The InChIKey is MOQHFUMBYAHSCF-PPTMTGTBSA-N. The full InChI is InChI=1S/C32H49NO6/c1-4-6-7-10-13-16-27(34)17-14-11-8-9-12-15-18-29(32(3,38)31(36)37)30(35)33-24-23-26-19-21-28(22-20-26)39-25-5-2/h5,15,18-22,29,38H,2,4,6-14,16-17,23-25H2,1,3H3,(H,33,35)(H,36,37)/t29-,32+/m1/s1.

What are the key properties of (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid?

(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid has a molecular weight of 543.75 g/mol, XLogP of 6.19, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid is sourced from PubChem (CID 123838391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).