2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid

C13H24N2O3 — CID 113308770

IUPAC2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)NC1CC1(C)C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-5-13(6-2,10(16)17)8-14-11(18)15-9-7-12(9,3)4/h9H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyXQORIBWKRCUZET-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.98
Rot. Bonds6

About 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid

2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 113308770) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid
PubChem CID113308770
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)NC1CC1(C)C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-5-13(6-2,10(16)17)8-14-11(18)15-9-7-12(9,3)4/h9H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)
InChIKeyXQORIBWKRCUZET-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,2-dimethylcyclopropyl)-3-ethylurea
CID 115590496
2-[[(2,6-dioxopiperidin-3-yl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115431256
2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid
CID 115431235
2-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 107175829
2-ethyl-2-[[(3-methyl-1,1-dioxothiolan-3-yl)carbamoylamino]methyl]butanoic acid
CID 115431075
2-[[(1-aminocyclobutanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113308644
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 83112363
2-ethyl-2-[[(2,4,4-trimethylcyclopentyl)amino]methyl]butanoic acid
CID 122128443
2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
2-[(bicyclo[3.1.0]hexane-3-carbonylamino)methyl]-2-ethylbutanoic acid
CID 113308504
2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid
CID 115431290
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid (CID 113308770) is 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)NC1CC1(C)C)C(=O)O.
What is the InChIKey of 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is XQORIBWKRCUZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-13(6-2,10(16)17)8-14-11(18)15-9-7-12(9,3)4/h9H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid?
2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 113308770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).