methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid

C36H53N5O11 — CID 123553627

About methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid

methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid (PubChem CID 123553627) has the molecular formula C36H53N5O11 and a molecular weight of 731.84 g/mol. Its IUPAC name is methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid.

Molecular Properties

• Compound Name: methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid
• PubChem CID: 123553627
• Molecular Formula: C36H53N5O11
• Molecular Weight: 731.84 g/mol
• Exact Mass: 731.37
• IUPAC Name: methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid
• SMILES: CCC(=O)O.COC(=O)CCNC(=O)c1ccc(CCN)cc1.COC(=O)CCNC(=O)c1ccc(CCNC(=O)CNC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C20H29N3O6.C13H18N2O3.C3H6O2/c1-20(2,3)29-19(27)23-13-16(24)21-11-9-14-5-7-15(8-6-14)18(26)22-12-10-17(25)28-4;1-18-12(16)7-9-15-13(17)11-4-2-10(3-5-11)6-8-14;1-2-3(4)5/h5-8H,9-13H2,1-4H3,(H,21,24)(H,22,26)(H,23,27);2-5H,6-9,14H2,1H3,(H,15,17);2H2,1H3,(H,4,5)
• InChIKey: IBJTVSIFKLIARK-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 241.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.84
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	6
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 methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid?

The IUPAC name of methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid (CID 123553627) is methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid.

What is the SMILES notation for methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid?

The canonical SMILES for methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid is CCC(=O)O.COC(=O)CCNC(=O)c1ccc(CCN)cc1.COC(=O)CCNC(=O)c1ccc(CCNC(=O)CNC(=O)OC(C)(C)C)cc1.

What is the InChIKey of methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid?

The InChIKey is IBJTVSIFKLIARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6.C13H18N2O3.C3H6O2/c1-20(2,3)29-19(27)23-13-16(24)21-11-9-14-5-7-15(8-6-14)18(26)22-12-10-17(25)28-4;1-18-12(16)7-9-15-13(17)11-4-2-10(3-5-11)6-8-14;1-2-3(4)5/h5-8H,9-13H2,1-4H3,(H,21,24)(H,22,26)(H,23,27);2-5H,6-9,14H2,1H3,(H,15,17);2H2,1H3,(H,4,5).

What are the key properties of methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid?

methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid has a molecular weight of 731.84 g/mol, XLogP of 2.12, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-(2-aminoethyl)benzoyl]amino]propanoate;methyl 3-[[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]benzoyl]amino]propanoate;propanoic acid is sourced from PubChem (CID 123553627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).