3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid

C19H41N5O3 — CID 157189779

About 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid

3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid (PubChem CID 157189779) has the molecular formula C19H41N5O3 and a molecular weight of 387.57 g/mol. Its IUPAC name is 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid
• PubChem CID: 157189779
• Molecular Formula: C19H41N5O3
• Molecular Weight: 387.57 g/mol
• Exact Mass: 387.32
• IUPAC Name: 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid
• SMILES: CC(C)N(CCNCCN(C)CCC=O)CCNCCN(C)CCC(=O)O
• InChI: InChI=1S/C19H41N5O3/c1-18(2)24(15-9-20-7-13-22(3)11-5-17-25)16-10-21-8-14-23(4)12-6-19(26)27/h17-18,20-21H,5-16H2,1-4H3,(H,26,27)
• InChIKey: HGAIOJRZNSCXSY-UHFFFAOYSA-N
• XLogP: -0.20
• TPSA: 88.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.57
LogP ≤ 5	-0.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid?

The IUPAC name of 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid (CID 157189779) is 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid.

What is the SMILES notation for 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid?

The canonical SMILES for 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid is CC(C)N(CCNCCN(C)CCC=O)CCNCCN(C)CCC(=O)O.

What is the InChIKey of 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid?

The InChIKey is HGAIOJRZNSCXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N5O3/c1-18(2)24(15-9-20-7-13-22(3)11-5-17-25)16-10-21-8-14-23(4)12-6-19(26)27/h17-18,20-21H,5-16H2,1-4H3,(H,26,27).

What are the key properties of 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid?

3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid has a molecular weight of 387.57 g/mol, XLogP of -0.20, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[methyl-[2-[2-[2-[2-[methyl(3-oxopropyl)amino]ethylamino]ethyl-propan-2-ylamino]ethylamino]ethyl]amino]propanoic acid is sourced from PubChem (CID 157189779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).