2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid

C13H26N2O3 — CID 22947122

IUPAC2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(C)C(=O)N(C)CN(C)C
InChIInChI=1S/C13H26N2O3/c1-9(2)7-11(13(17)18)10(3)12(16)15(6)8-14(4)5/h9-11H,7-8H2,1-6H3,(H,17,18)
InChIKeySGFNYJKYGOWJLF-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.35
Rot. Bonds7

About 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid

2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid (PubChem CID 22947122) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid
PubChem CID22947122
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)C(C)C(=O)N(C)CN(C)C
InChIInChI=1S/C13H26N2O3/c1-9(2)7-11(13(17)18)10(3)12(16)15(6)8-14(4)5/h9-11H,7-8H2,1-6H3,(H,17,18)
InChIKeySGFNYJKYGOWJLF-UHFFFAOYSA-N
XLogP1.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid (CID 22947122) is 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)C(C)C(=O)N(C)CN(C)C.
What is the InChIKey of 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid?
The InChIKey is SGFNYJKYGOWJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(2)7-11(13(17)18)10(3)12(16)15(6)8-14(4)5/h9-11H,7-8H2,1-6H3,(H,17,18).
What are the key properties of 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid?
2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid has a molecular weight of 258.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(dimethylamino)methyl-methylamino]-1-oxopropan-2-yl]-4-methylpentanoic acid is sourced from PubChem (CID 22947122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).