2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid

C13H27N3O3 — CID 79798346

IUPAC2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-7-13(4,10(17)18)15-11(19)14-8-12(2,3)9-16(5)6/h7-9H2,1-6H3,(H,17,18)(H2,14,15,19)
InChIKeyZJQSHXHRDSULBR-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.13
Rot. Bonds7

About 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid

2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid (PubChem CID 79798346) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
PubChem CID79798346
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)NCC(C)(C)CN(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-7-13(4,10(17)18)15-11(19)14-8-12(2,3)9-16(5)6/h7-9H2,1-6H3,(H,17,18)(H2,14,15,19)
InChIKeyZJQSHXHRDSULBR-UHFFFAOYSA-N
XLogP1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308075
(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]propanoic acid
CID 78967764
3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812631
N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide
CID 59842400
2-[(2-methoxy-2-oxoethyl)carbamoylamino]-2-methylbutanoic acid
CID 79799154
2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl-methylamino]propanoic acid
CID 62637361
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid
CID 80540539
2-(but-2-ynylcarbamoylamino)-2-methylbutanoic acid
CID 62310127
4-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991892
2-[butan-2-yl-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoyl]amino]acetic acid
CID 61182248
2-[[1-(dimethylamino)cyclopentyl]methylcarbamoylamino]-2-methylbutanoic acid
CID 83121021
3-[3-(dimethylamino)-2,2-dimethylpropyl]-1,1-diethylurea
CID 104624160

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid (CID 79798346) is 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)NCC(C)(C)CN(C)C)C(=O)O.
What is the InChIKey of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid?
The InChIKey is ZJQSHXHRDSULBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-7-13(4,10(17)18)15-11(19)14-8-12(2,3)9-16(5)6/h7-9H2,1-6H3,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid?
2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 79798346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).