3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid

C19H27NO7 — CID 163253751

About 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid

3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid (PubChem CID 163253751) has the molecular formula C19H27NO7 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid
• PubChem CID: 163253751
• Molecular Formula: C19H27NO7
• Molecular Weight: 381.43 g/mol
• Exact Mass: 381.18
• IUPAC Name: 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCOCCC(=O)Oc1ccc(CCC(=O)O)cc1
• InChI: InChI=1S/C19H27NO7/c1-19(2,3)27-18(24)20-11-13-25-12-10-17(23)26-15-7-4-14(5-8-15)6-9-16(21)22/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: MBCOANZVHYZWFX-UHFFFAOYSA-N
• XLogP: 2.54
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.43
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid?

The IUPAC name of 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid (CID 163253751) is 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid?

The canonical SMILES for 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid is CC(C)(C)OC(=O)NCCOCCC(=O)Oc1ccc(CCC(=O)O)cc1.

What is the InChIKey of 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid?

The InChIKey is MBCOANZVHYZWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7/c1-19(2,3)27-18(24)20-11-13-25-12-10-17(23)26-15-7-4-14(5-8-15)6-9-16(21)22/h4-5,7-8H,6,9-13H2,1-3H3,(H,20,24)(H,21,22).

What are the key properties of 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid?

3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid has a molecular weight of 381.43 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoyloxy]phenyl]propanoic acid is sourced from PubChem (CID 163253751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).