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

C28H43NO10 — CID 66951177

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

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid (PubChem CID 66951177) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid
• PubChem CID: 66951177
• Molecular Formula: C28H43NO10
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid
• SMILES: CC(C)COC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)CC(C)(C)C)C(=O)O)cc1OC(=O)OCC(C)C
• InChI: InChI=1S/C28H43NO10/c1-17(2)15-35-26(33)38-22-10-9-20(12-23(22)39-27(34)36-16-18(3)4)11-21(25(31)32)29-14-19(5)37-24(30)13-28(6,7)8/h9-10,12,17-19,21,29H,11,13-16H2,1-8H3,(H,31,32)/t19?,21-/m0/s1
• InChIKey: JYFAYRVVDLWJOX-QWAKEFERSA-N
• XLogP: 4.98
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.98
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(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid (CID 66951177) is (2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid.

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

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

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

The InChIKey is JYFAYRVVDLWJOX-QWAKEFERSA-N. The full InChI is InChI=1S/C28H43NO10/c1-17(2)15-35-26(33)38-22-10-9-20(12-23(22)39-27(34)36-16-18(3)4)11-21(25(31)32)29-14-19(5)37-24(30)13-28(6,7)8/h9-10,12,17-19,21,29H,11,13-16H2,1-8H3,(H,31,32)/t19?,21-/m0/s1.

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

(2S)-3-[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid has a molecular weight of 553.65 g/mol, XLogP of 4.98, 14 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(2-methylpropoxycarbonyloxy)phenyl]-2-[2-(3,3-dimethylbutanoyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66951177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).