(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid

C27H41NO10 — CID 66947020

About (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid

(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid (PubChem CID 66947020) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid
• PubChem CID: 66947020
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid
• SMILES: CC(CN[C@@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)C(=O)O)OC(=O)C(C)(C)C
• InChI: InChI=1S/C27H41NO10/c1-16(34-22(31)25(2,3)4)15-28-18(21(29)30)13-17-11-12-19(35-23(32)37-26(5,6)7)20(14-17)36-24(33)38-27(8,9)10/h11-12,14,16,18,28H,13,15H2,1-10H3,(H,29,30)/t16?,18-/m0/s1
• InChIKey: BOVPZKDSFDXIIK-DAFXYXGESA-N
• XLogP: 4.88
• TPSA: 146.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.88
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-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid?

The IUPAC name of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid (CID 66947020) is (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid.

What is the SMILES notation for (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid?

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

What is the InChIKey of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid?

The InChIKey is BOVPZKDSFDXIIK-DAFXYXGESA-N. The full InChI is InChI=1S/C27H41NO10/c1-16(34-22(31)25(2,3)4)15-28-18(21(29)30)13-17-11-12-19(35-23(32)37-26(5,6)7)20(14-17)36-24(33)38-27(8,9)10/h11-12,14,16,18,28H,13,15H2,1-10H3,(H,29,30)/t16?,18-/m0/s1.

What are the key properties of (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid?

(2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid has a molecular weight of 539.62 g/mol, XLogP of 4.88, 9 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-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2,2-dimethylpropanoyloxy)propylamino]propanoic acid is sourced from PubChem (CID 66947020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).