4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid

C12H24N2O3 — CID 83143236

IUPAC4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCCCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-9(12(2,3)4)8-14-11(17)13-7-5-6-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyGQRXXLCJBHDCOU-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.83
Rot. Bonds6

About 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid

4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid (PubChem CID 83143236) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
PubChem CID83143236
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
SMILESCC(CNC(=O)NCCCC(=O)O)C(C)(C)C
InChIInChI=1S/C12H24N2O3/c1-9(12(2,3)4)8-14-11(17)13-7-5-6-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)
InChIKeyGQRXXLCJBHDCOU-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-6-(2,3,3-trimethylbutylcarbamoylamino)hexanoic acid
CID 83142689
4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid
CID 122023155
4-[(2-hydroxy-4,4-dimethylpentyl)carbamoylamino]butanoic acid
CID 122023225
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
4-[[(3S)-2-hydroxy-2,4-dimethylpentan-3-yl]carbamoylamino]butanoic acid
CID 122022670
2-[[2-(2,3,3-trimethylbutylcarbamoylamino)acetyl]amino]acetic acid
CID 83144191
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
1-propan-2-yl-3-(2,3,3-trimethylbutyl)urea
CID 115629659
1-(2,2,2-trifluoroethyl)-3-(2,3,3-trimethylbutyl)urea
CID 115629640
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
CID 122014118

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid (CID 83143236) is 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid is CC(CNC(=O)NCCCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid?
The InChIKey is GQRXXLCJBHDCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-9(12(2,3)4)8-14-11(17)13-7-5-6-10(15)16/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid?
4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid is sourced from PubChem (CID 83143236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).