5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

C14H28N2O3 — CID 22969860

IUPAC5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCCCCCCCN(C)CC(=O)C(CC(=O)O)NC
InChIInChI=1S/C14H28N2O3/c1-4-5-6-7-8-9-16(3)11-13(17)12(15-2)10-14(18)19/h12,15H,4-11H2,1-3H3,(H,18,19)
InChIKeyLSBCUCVLQMIHBK-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.52
Rot. Bonds12

About 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid

5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (PubChem CID 22969860) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.

Molecular Properties

Compound Name5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
PubChem CID22969860
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid
SMILESCCCCCCCN(C)CC(=O)C(CC(=O)O)NC
InChIInChI=1S/C14H28N2O3/c1-4-5-6-7-8-9-16(3)11-13(17)12(15-2)10-14(18)19/h12,15H,4-11H2,1-3H3,(H,18,19)
InChIKeyLSBCUCVLQMIHBK-UHFFFAOYSA-N
XLogP1.52
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The IUPAC name of 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid (CID 22969860) is 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid.
What is the SMILES notation for 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The canonical SMILES for 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is CCCCCCCN(C)CC(=O)C(CC(=O)O)NC.
What is the InChIKey of 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
The InChIKey is LSBCUCVLQMIHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-4-5-6-7-8-9-16(3)11-13(17)12(15-2)10-14(18)19/h12,15H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid?
5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid has a molecular weight of 272.39 g/mol, XLogP of 1.52, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[heptyl(methyl)amino]-3-(methylamino)-4-oxopentanoic acid is sourced from PubChem (CID 22969860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).