(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid

C36H58N2O9 — CID 118158166

About (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid

(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid (PubChem CID 118158166) has the molecular formula C36H58N2O9 and a molecular weight of 662.87 g/mol. Its IUPAC name is (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid
• PubChem CID: 118158166
• Molecular Formula: C36H58N2O9
• Molecular Weight: 662.87 g/mol
• Exact Mass: 662.41
• IUPAC Name: (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid
• SMILES: CCCCCCCC(=O)CCCCCCCC[C@](C)(C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@](O)(C(N)=O)C(=O)O
• InChI: InChI=1S/C36H58N2O9/c1-5-7-9-12-15-18-28(39)19-16-13-10-11-14-17-24-35(3,36(45,32(37)41)34(43)44)33(42)38-30(31(40)46-4)26-27-20-22-29(23-21-27)47-25-8-6-2/h20-23,30,45H,5-19,24-26H2,1-4H3,(H2,37,41)(H,38,42)(H,43,44)/t30-,35+,36-/m0/s1
• InChIKey: SPRGZIUYCLISRM-DQDKLZPJSA-N
• XLogP: 5.42
• TPSA: 182.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 27
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.87
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid?

The IUPAC name of (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid (CID 118158166) is (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid.

What is the SMILES notation for (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid?

The canonical SMILES for (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid is CCCCCCCC(=O)CCCCCCCC[C@](C)(C(=O)N[C@@H](Cc1ccc(OCCCC)cc1)C(=O)OC)[C@](O)(C(N)=O)C(=O)O.

What is the InChIKey of (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid?

The InChIKey is SPRGZIUYCLISRM-DQDKLZPJSA-N. The full InChI is InChI=1S/C36H58N2O9/c1-5-7-9-12-15-18-28(39)19-16-13-10-11-14-17-24-35(3,36(45,32(37)41)34(43)44)33(42)38-30(31(40)46-4)26-27-20-22-29(23-21-27)47-25-8-6-2/h20-23,30,45H,5-19,24-26H2,1-4H3,(H2,37,41)(H,38,42)(H,43,44)/t30-,35+,36-/m0/s1.

What are the key properties of (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid?

(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid has a molecular weight of 662.87 g/mol, XLogP of 5.42, 27 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-carbamoyl-2-hydroxy-3-methyl-12-oxononadecanoic acid is sourced from PubChem (CID 118158166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).