(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid

C30H47NO9 — CID 66947733

About (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid

(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid (PubChem CID 66947733) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
• PubChem CID: 66947733
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid
• SMILES: CCCCCC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)(C)CC)C(=O)O)cc1OC(=O)CCCCC
• InChI: InChI=1S/C30H47NO9/c1-8-11-13-15-25(32)37-23-18-17-22(19-24(23)38-26(33)16-14-12-9-2)20-30(27(34)35,31-21(4)5)40-28(36)39-29(6,7)10-3/h17-19,21,31H,8-16,20H2,1-7H3,(H,34,35)/t30-/m0/s1
• InChIKey: HESUWQYLWHTCGQ-PMERELPUSA-N
• XLogP: 6.32
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?

The IUPAC name of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid (CID 66947733) is (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?

The canonical SMILES for (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid is CCCCCC(=O)Oc1ccc(C[C@](NC(C)C)(OC(=O)OC(C)(C)CC)C(=O)O)cc1OC(=O)CCCCC.

What is the InChIKey of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?

The InChIKey is HESUWQYLWHTCGQ-PMERELPUSA-N. The full InChI is InChI=1S/C30H47NO9/c1-8-11-13-15-25(32)37-23-18-17-22(19-24(23)38-26(33)16-14-12-9-2)20-30(27(34)35,31-21(4)5)40-28(36)39-29(6,7)10-3/h17-19,21,31H,8-16,20H2,1-7H3,(H,34,35)/t30-/m0/s1.

What are the key properties of (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid?

(2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid has a molecular weight of 565.70 g/mol, XLogP of 6.32, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-di(hexanoyloxy)phenyl]-2-(2-methylbutan-2-yloxycarbonyloxy)-2-(propan-2-ylamino)propanoic acid is sourced from PubChem (CID 66947733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).