(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid

C30H47NO9 — CID 66949381

About (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid

(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid (PubChem CID 66949381) has the molecular formula C30H47NO9 and a molecular weight of 565.70 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
• PubChem CID: 66949381
• Molecular Formula: C30H47NO9
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.33
• IUPAC Name: (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid
• SMILES: CC(CN[C@@H](Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)C(=O)O)OC(=O)OC(C)C(C)C
• InChI: InChI=1S/C30H47NO9/c1-16(2)20(8)28(34)39-25-12-11-23(14-26(25)40-29(35)21(9)17(3)4)13-24(27(32)33)31-15-19(7)37-30(36)38-22(10)18(5)6/h11-12,14,16-22,24,31H,13,15H2,1-10H3,(H,32,33)/t19?,20?,21?,22?,24-/m0/s1
• InChIKey: WDJDIBRFNHMOPP-UDECNIMRSA-N
• XLogP: 5.25
• TPSA: 137.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid (CID 66949381) is (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid?

The canonical SMILES for (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid is CC(CN[C@@H](Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)C(=O)O)OC(=O)OC(C)C(C)C.

What is the InChIKey of (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid?

The InChIKey is WDJDIBRFNHMOPP-UDECNIMRSA-N. The full InChI is InChI=1S/C30H47NO9/c1-16(2)20(8)28(34)39-25-12-11-23(14-26(25)40-29(35)21(9)17(3)4)13-24(27(32)33)31-15-19(7)37-30(36)38-22(10)18(5)6/h11-12,14,16-22,24,31H,13,15H2,1-10H3,(H,32,33)/t19?,20?,21?,22?,24-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid?

(2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid has a molecular weight of 565.70 g/mol, XLogP of 5.25, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(2,3-dimethylbutanoyloxy)phenyl]-2-[2-(3-methylbutan-2-yloxycarbonyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66949381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).