2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid

C12H23NO3 — CID 115165193

IUPAC2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid
SMILESCC(C)CCCN(C)C(=O)CC(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-9(2)6-5-7-13(4)11(14)8-10(3)12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyRLPIUXLHFYNOIJ-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.99
Rot. Bonds7

About 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid

2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid (PubChem CID 115165193) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid
PubChem CID115165193
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid
SMILESCC(C)CCCN(C)C(=O)CC(C)C(=O)O
InChIInChI=1S/C12H23NO3/c1-9(2)6-5-7-13(4)11(14)8-10(3)12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyRLPIUXLHFYNOIJ-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[methyl(4-methylpentyl)amino]-3-oxopropanoic acid
CID 115163571
N-methyl-N-(4-methylpentyl)-2-sulfanylacetamide
CID 115167449
N-methyl-N-(4-methylpentyl)acetamide
CID 115191246
2-amino-3-[methyl(4-methylpentyl)amino]-3-oxopropanoic acid
CID 115179489
3-amino-N,3-dimethyl-N-(4-methylpentyl)butanamide
CID 115155075
N-methyl-N-(4-methylpentyl)-2-(2-oxopropoxy)acetamide
CID 118260688
N-methyl-N-[2-[methyl-[2-[methyl(4-methylpentyl)amino]-2-oxoethyl]amino]-2-oxoethyl]-2-[methyl(sulfanylmethyl)amino]acetamide
CID 166733349
2,11-dimethyldodecanoic acid
CID 22251841
2,9-dimethyldecanoic acid
CID 22251838
3-[2-[2-[2-[2-(dimethylamino)ethoxy]ethoxy]ethoxy]ethoxy]-N-methyl-N-(4-methylpentyl)propanamide
CID 167270132
4-[bis(2-hydroxyethyl)amino]-2-methyl-4-oxobutanoic acid
CID 158712183
4-[3,5-dimethylhexanoyl(methyl)amino]butanoic acid
CID 119172664

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid?
The IUPAC name of 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid (CID 115165193) is 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid is CC(C)CCCN(C)C(=O)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid?
The InChIKey is RLPIUXLHFYNOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-9(2)6-5-7-13(4)11(14)8-10(3)12(15)16/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid?
2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(4-methylpentyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 115165193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).