4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid

C11H22N2O3 — CID 106330626

IUPAC4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(C)(CC)NC(=O)NCCCC(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-11(3,5-2)13-10(16)12-8-6-7-9(14)15/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyCMIKBWPHCIZCTK-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.73
Rot. Bonds7

About 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid

4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid (PubChem CID 106330626) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
PubChem CID106330626
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
SMILESCCC(C)(CC)NC(=O)NCCCC(=O)O
InChIInChI=1S/C11H22N2O3/c1-4-11(3,5-2)13-10(16)12-8-6-7-9(14)15/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16)
InChIKeyCMIKBWPHCIZCTK-UHFFFAOYSA-N
XLogP1.73
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.73
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-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486
4-(pentylcarbamoylamino)butanoic acid
CID 28511535
4-(2-acetamidoethylcarbamoylamino)butanoic acid
CID 61201692
4-[(4-ethoxy-4-oxobutyl)carbamoylamino]-4-methylpentanoic acid
CID 64576045
4-(2,2-difluorobutanoylamino)butanoic acid
CID 89018957
6-(trifluoromethylcarbamoylamino)hexanoic acid
CID 108865862
(2S)-2-(3-methylpentan-3-ylcarbamoylamino)pentanedioic acid
CID 114174501
4-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143236
2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid
CID 79804642
7-(butylcarbamoylamino)heptanoic acid
CID 28786256
4-methyl-4-(propylcarbamoylamino)pentanoic acid
CID 62043521

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid?
The IUPAC name of 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid (CID 106330626) is 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid?
The canonical SMILES for 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid is CCC(C)(CC)NC(=O)NCCCC(=O)O.
What is the InChIKey of 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid?
The InChIKey is CMIKBWPHCIZCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-4-11(3,5-2)13-10(16)12-8-6-7-9(14)15/h4-8H2,1-3H3,(H,14,15)(H2,12,13,16).
What are the key properties of 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid?
4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid has a molecular weight of 230.31 g/mol, XLogP of 1.73, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 106330626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).