2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid

C11H21N3O4 — CID 79804642

IUPAC2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NCCCC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-11(4-2,9(16)17)14-10(18)13-7-5-6-8(12)15/h3-7H2,1-2H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyBQDYGOBIOYQWDB-UHFFFAOYSA-N
MW259.31 g/mol
LogP0.19
Rot. Bonds8

About 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid

2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid (PubChem CID 79804642) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid
PubChem CID79804642
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Name2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)NCCCC(N)=O)C(=O)O
InChIInChI=1S/C11H21N3O4/c1-3-11(4-2,9(16)17)14-10(18)13-7-5-6-8(12)15/h3-7H2,1-2H3,(H2,12,15)(H,16,17)(H2,13,14,18)
InChIKeyBQDYGOBIOYQWDB-UHFFFAOYSA-N
XLogP0.19
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(diethylamino)propylcarbamoylamino]-2-ethylbutanoic acid
CID 79803733
2-[(1-amino-2-methyl-1-oxopropan-2-yl)carbamoylamino]-2-ethylbutanoic acid
CID 79804239
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-ethylbutanoic acid
CID 79804588
2-[(5-amino-5-oxopentyl)carbamoylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 106239078
2-ethyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 79803428
4-(3-methylpentan-3-ylcarbamoylamino)butanoic acid
CID 106330626
4-(2-methylbutan-2-ylcarbamoylamino)butanoic acid
CID 61186754
4-[(3-amino-3-oxopropyl)carbamoylamino]butanoic acid
CID 61202832
2-(2-but-3-enoxyethylcarbamoylamino)-2-ethylbutanoic acid
CID 106404920
2-ethyl-2-[3-(ethylamino)propanoylamino]butanoic acid
CID 79803793
2-ethyl-2-[(2-methyl-2-methylsulfonylpropyl)carbamoylamino]butanoic acid
CID 79803525
4-(tert-butylcarbamoylamino)butanoic acid
CID 2185486

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid (CID 79804642) is 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)NCCCC(N)=O)C(=O)O.
What is the InChIKey of 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid?
The InChIKey is BQDYGOBIOYQWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-3-11(4-2,9(16)17)14-10(18)13-7-5-6-8(12)15/h3-7H2,1-2H3,(H2,12,15)(H,16,17)(H2,13,14,18).
What are the key properties of 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid?
2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid has a molecular weight of 259.31 g/mol, XLogP of 0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 79804642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).