2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid

C12H23NO3 — CID 43437379

IUPAC2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)N(C)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-8(2)12(5,11(15)16)7-10(14)13(6)9(3)4/h8-9H,7H2,1-6H3,(H,15,16)
InChIKeyOJELUFCTXNXQPR-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.99
Rot. Bonds5

About 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid

2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 43437379) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID43437379
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)N(C)C(=O)CC(C)(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO3/c1-8(2)12(5,11(15)16)7-10(14)13(6)9(3)4/h8-9H,7H2,1-6H3,(H,15,16)
InChIKeyOJELUFCTXNXQPR-UHFFFAOYSA-N
XLogP1.99
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

cis-(1S,2R)-2-[di(propan-2-yl)carbamoyl]-2-methylcyclopropane-1-carboxylic acid
CID 13756517
4-[Ethyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 55010974
2,2-Diethyl-4-[ethyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 55010976
2-Methyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60891736
2,2-Diethyl-4-[methyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60891932
2-Methyl-4-oxo-2-propan-2-yl-4-[3-(trifluoromethyl)piperidin-1-yl]butanoic acid
CID 60918235
4-[Butyl(2,2,2-trifluoroethyl)amino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 60948261
2,2-Diethyl-4-oxo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948551
2,2-Diethyl-4-oxo-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60948659
2,2-Diethyl-4-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-4-oxobutanoic acid
CID 60949180
4-[Butyl(2,2,2-trifluoroethyl)amino]-2,2-diethyl-4-oxobutanoic acid
CID 60949422
2-Methyl-4-oxo-2-propan-2-yl-4-[propyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60949425

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid (CID 43437379) is 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid is CC(C)N(C)C(=O)CC(C)(C(=O)O)C(C)C.
What is the InChIKey of 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is OJELUFCTXNXQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-8(2)12(5,11(15)16)7-10(14)13(6)9(3)4/h8-9H,7H2,1-6H3,(H,15,16).
What are the key properties of 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid?
2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(propan-2-yl)amino]-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 43437379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).