2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid

C12H24N2O3 — CID 119913153

IUPAC2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)NCCC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-9(11(16)17)14(5)8-10(15)13-7-6-12(2,3)4/h9H,6-8H2,1-5H3,(H,13,15)(H,16,17)
InChIKeyCOMACAFNDPLYOW-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.94
Rot. Bonds6

About 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid

2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid (PubChem CID 119913153) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid
PubChem CID119913153
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)CC(=O)NCCC(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-9(11(16)17)14(5)8-10(15)13-7-6-12(2,3)4/h9H,6-8H2,1-5H3,(H,13,15)(H,16,17)
InChIKeyCOMACAFNDPLYOW-UHFFFAOYSA-N
XLogP0.94
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-cyclohexylethylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119913482
2-[methyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
CID 43216485
2-[[2-(2-butoxyethylamino)-2-oxoethyl]-methylamino]propanoic acid;hydrochloride
CID 119912838
2-[[2-(cyclohexylmethylamino)-2-oxoethyl]-methylamino]propanoic acid
CID 119913375
2-[methyl(2-oxopropyl)amino]propanoic acid
CID 59576342
N-(3,3-dimethylbutyl)-2-hydroxyacetamide
CID 115140033
N-(2-methoxyethyl)-2-[methyl(3-oxopentan-2-yl)amino]acetamide
CID 64866282
2-[methyl(3,3,3-trifluoropropylcarbamoyl)amino]propanoic acid
CID 63227857
N-[2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]amino]-2-oxoethyl]-N-(3-methylbutyl)propanamide
CID 121263348
2-[methyl-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]amino]propanoic acid;hydrochloride
CID 119913207
2-[butyl(3-methylbutyl)amino]-N-(3,3-dimethylbutyl)acetamide
CID 121265189
2-[methyl-[2-oxo-2-[2-[3-(trifluoromethyl)phenoxy]ethylamino]ethyl]amino]propanoic acid
CID 119912627

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid (CID 119913153) is 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)CC(=O)NCCC(C)(C)C.
What is the InChIKey of 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid?
The InChIKey is COMACAFNDPLYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(11(16)17)14(5)8-10(15)13-7-6-12(2,3)4/h9H,6-8H2,1-5H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid?
2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,3-dimethylbutylamino)-2-oxoethyl]-methylamino]propanoic acid is sourced from PubChem (CID 119913153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).