benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C36H54N4O11 — CID 158050114

About benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 158050114) has the molecular formula C36H54N4O11 and a molecular weight of 718.85 g/mol. Its IUPAC name is benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 158050114
• Molecular Formula: C36H54N4O11
• Molecular Weight: 718.85 g/mol
• Exact Mass: 718.38
• IUPAC Name: benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)NCCC(=O)NCCC(=O)OCc1ccccc1.CC(C)(C)OC(=O)NCCC(=O)O.NCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C18H26N2O5.C10H13NO2.C8H15NO4/c1-18(2,3)25-17(23)20-11-9-15(21)19-12-10-16(22)24-13-14-7-5-4-6-8-14;11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-8(2,3)13-7(12)9-5-4-6(10)11/h4-8H,9-13H2,1-3H3,(H,19,21)(H,20,23);1-5H,6-8,11H2;4-5H2,1-3H3,(H,9,12)(H,10,11)
• InChIKey: FJJKASIFHJUNQY-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 221.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.85
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 158050114) is benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NCCC(=O)NCCC(=O)OCc1ccccc1.CC(C)(C)OC(=O)NCCC(=O)O.NCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is FJJKASIFHJUNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5.C10H13NO2.C8H15NO4/c1-18(2,3)25-17(23)20-11-9-15(21)19-12-10-16(22)24-13-14-7-5-4-6-8-14;11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-8(2,3)13-7(12)9-5-4-6(10)11/h4-8H,9-13H2,1-3H3,(H,19,21)(H,20,23);1-5H,6-8,11H2;4-5H2,1-3H3,(H,9,12)(H,10,11).

What are the key properties of benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 718.85 g/mol, XLogP of 4.22, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-aminopropanoate;benzyl 3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate;3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 158050114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).