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

C26H39NO10 — CID 66946101

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

(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid (PubChem CID 66946101) has the molecular formula C26H39NO10 and a molecular weight of 525.60 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
• PubChem CID: 66946101
• Molecular Formula: C26H39NO10
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.26
• IUPAC Name: (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid
• SMILES: CC(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C(C)C)C(=O)O)cc1OC(=O)OC(C)C
• InChI: InChI=1S/C26H39NO10/c1-14(2)18(8)24(30)35-17(7)13-27-20(23(28)29)11-19-9-10-21(36-25(31)33-15(3)4)22(12-19)37-26(32)34-16(5)6/h9-10,12,14-18,20,27H,11,13H2,1-8H3,(H,28,29)/t17?,18?,20-/m0/s1
• InChIKey: UBFPPWOPERHSOR-QLOJAFMTSA-N
• XLogP: 4.34
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid (CID 66946101) is (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid.

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

The canonical SMILES for (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid is CC(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)C(C)C(C)C)C(=O)O)cc1OC(=O)OC(C)C.

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

The InChIKey is UBFPPWOPERHSOR-QLOJAFMTSA-N. The full InChI is InChI=1S/C26H39NO10/c1-14(2)18(8)24(30)35-17(7)13-27-20(23(28)29)11-19-9-10-21(36-25(31)33-15(3)4)22(12-19)37-26(32)34-16(5)6/h9-10,12,14-18,20,27H,11,13H2,1-8H3,(H,28,29)/t17?,18?,20-/m0/s1.

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

(2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid has a molecular weight of 525.60 g/mol, XLogP of 4.34, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]-2-[2-(2,3-dimethylbutanoyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66946101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).