2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate

C35H70N4O8 — CID 160842224

About 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate

2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate (PubChem CID 160842224) has the molecular formula C35H70N4O8 and a molecular weight of 674.97 g/mol. Its IUPAC name is 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate.

Molecular Properties

• Compound Name: 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
• PubChem CID: 160842224
• Molecular Formula: C35H70N4O8
• Molecular Weight: 674.97 g/mol
• Exact Mass: 674.52
• IUPAC Name: 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate
• SMILES: CCCCCCCN(CCN(C)C(=O)OC(C)(C)C)CC(=O)O.CCCCCCCN(CCN(C)C(=O)OC(C)(C)C)CC(=O)OC
• InChI: InChI=1S/C18H36N2O4.C17H34N2O4/c1-7-8-9-10-11-12-20(15-16(21)23-6)14-13-19(5)17(22)24-18(2,3)4;1-6-7-8-9-10-11-19(14-15(20)21)13-12-18(5)16(22)23-17(2,3)4/h7-15H2,1-6H3;6-14H2,1-5H3,(H,20,21)
• InChIKey: SIEHLMVRFXKREF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 129.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.97
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?

The IUPAC name of 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate (CID 160842224) is 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate.

What is the SMILES notation for 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?

The canonical SMILES for 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate is CCCCCCCN(CCN(C)C(=O)OC(C)(C)C)CC(=O)O.CCCCCCCN(CCN(C)C(=O)OC(C)(C)C)CC(=O)OC.

What is the InChIKey of 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?

The InChIKey is SIEHLMVRFXKREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O4.C17H34N2O4/c1-7-8-9-10-11-12-20(15-16(21)23-6)14-13-19(5)17(22)24-18(2,3)4;1-6-7-8-9-10-11-19(14-15(20)21)13-12-18(5)16(22)23-17(2,3)4/h7-15H2,1-6H3;6-14H2,1-5H3,(H,20,21).

What are the key properties of 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate?

2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate has a molecular weight of 674.97 g/mol, XLogP of 6.51, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetic acid;methyl 2-[heptyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]acetate is sourced from PubChem (CID 160842224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).