2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid

C11H22N4O4 — CID 83114358

IUPAC2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCCNC(=O)N(C)C)C(=O)O
InChIInChI=1S/C11H22N4O4/c1-4-8(9(16)17)7-14-10(18)12-5-6-13-11(19)15(2)3/h8H,4-7H2,1-3H3,(H,13,19)(H,16,17)(H2,12,14,18)
InChIKeyFTUHKAPLFCSXQM-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.33
Rot. Bonds7

About 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid

2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid (PubChem CID 83114358) has the molecular formula C11H22N4O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid
PubChem CID83114358
Molecular FormulaC11H22N4O4
Molecular Weight274.32 g/mol
Exact Mass274.16
IUPAC Name2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)NCCNC(=O)N(C)C)C(=O)O
InChIInChI=1S/C11H22N4O4/c1-4-8(9(16)17)7-14-10(18)12-5-6-13-11(19)15(2)3/h8H,4-7H2,1-3H3,(H,13,19)(H,16,17)(H2,12,14,18)
InChIKeyFTUHKAPLFCSXQM-UHFFFAOYSA-N
XLogP-0.33
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.33
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-[[2-(dimethylsulfamoyl)ethylcarbamoylamino]methyl]butanoic acid
CID 106341409
2-[[[3-(methylamino)-3-oxopropyl]carbamoylamino]methyl]butanoic acid
CID 65222904
2-[[(3-ethoxy-3-oxopropyl)carbamoylamino]methyl]butanoic acid
CID 65221683
2-[(prop-2-ynylcarbamoylamino)methyl]butanoic acid
CID 65217556
2-[[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]methyl]butanoic acid
CID 65223458
2-[[2-(3-methylbutoxy)ethylcarbamoylamino]methyl]butanoic acid
CID 65222324
2-[(2-aminoethylcarbamoylamino)methyl]pentanoic acid
CID 65223138
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 65223613
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783
3-[2-(dimethylcarbamoylamino)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114898904
4-(dimethylcarbamoylamino)-2-hydroxybutanoic acid
CID 104936189
2-[(2-morpholin-4-ylethylcarbamoylamino)methyl]butanoic acid
CID 65218493

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid (CID 83114358) is 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid is CCC(CNC(=O)NCCNC(=O)N(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid?
The InChIKey is FTUHKAPLFCSXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O4/c1-4-8(9(16)17)7-14-10(18)12-5-6-13-11(19)15(2)3/h8H,4-7H2,1-3H3,(H,13,19)(H,16,17)(H2,12,14,18).
What are the key properties of 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid?
2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylcarbamoylamino)ethylcarbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 83114358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).