2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid

C13H26N2O3 — CID 114101334

IUPAC2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid
SMILESCC(C)C(C)(C)CNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-9(2)12(3,4)7-14-11(18)15-8-13(5,6)10(16)17/h9H,7-8H2,1-6H3,(H,16,17)(H2,14,15,18)
InChIKeyNBPHDDNCYGOKBJ-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.08
Rot. Bonds6

About 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid

2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid (PubChem CID 114101334) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid
PubChem CID114101334
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid
SMILESCC(C)C(C)(C)CNC(=O)NCC(C)(C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-9(2)12(3,4)7-14-11(18)15-8-13(5,6)10(16)17/h9H,7-8H2,1-6H3,(H,16,17)(H2,14,15,18)
InChIKeyNBPHDDNCYGOKBJ-UHFFFAOYSA-N
XLogP2.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-(2-methylprop-2-enylcarbamoylamino)propanoic acid
CID 114618034
3,3-dimethyl-4-oxo-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 115164917
(2S)-4-amino-4-oxo-2-(2,2,3-trimethylbutylcarbamoylamino)butanoic acid
CID 114101316
2,2-dimethyl-3-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]carbamoylamino]propanoic acid
CID 113407992
3-(2-aminopropanoylamino)-2,2-dimethylpropanoic acid
CID 115427893
3-[2-(dimethylamino)ethylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 115428255
3-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428434
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 115428456
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]-2,2-dimethylpropanoic acid
CID 113308075
2-methyl-4-oxo-2-propan-2-yl-4-(2,2,3-trimethylbutylamino)butanoic acid
CID 114099256
2,2-dimethyl-3-(pentylcarbamoylamino)propanoic acid
CID 115428270
2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 115428681

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid (CID 114101334) is 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid is CC(C)C(C)(C)CNC(=O)NCC(C)(C)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid?
The InChIKey is NBPHDDNCYGOKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-9(2)12(3,4)7-14-11(18)15-8-13(5,6)10(16)17/h9H,7-8H2,1-6H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid?
2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(2,2,3-trimethylbutylcarbamoylamino)propanoic acid is sourced from PubChem (CID 114101334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).