2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid

C11H22N4O4 — CID 83112363

IUPAC2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)NCCNC(N)=O)C(=O)O
InChIInChI=1S/C11H22N4O4/c1-3-11(4-2,8(16)17)7-15-10(19)14-6-5-13-9(12)18/h3-7H2,1-2H3,(H,16,17)(H3,12,13,18)(H2,14,15,19)
InChIKeyZYRIHVKTRATIPT-UHFFFAOYSA-N
MW274.32 g/mol
LogP-0.16
Rot. Bonds8

About 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid

2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid (PubChem CID 83112363) has the molecular formula C11H22N4O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid
PubChem CID83112363
Molecular FormulaC11H22N4O4
Molecular Weight274.32 g/mol
Exact Mass274.16
IUPAC Name2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)NCCNC(N)=O)C(=O)O
InChIInChI=1S/C11H22N4O4/c1-3-11(4-2,8(16)17)7-15-10(19)14-6-5-13-9(12)18/h3-7H2,1-2H3,(H,16,17)(H3,12,13,18)(H2,14,15,19)
InChIKeyZYRIHVKTRATIPT-UHFFFAOYSA-N
XLogP-0.16
TPSA133.55 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[(3,3,3-trifluoropropylcarbamoylamino)methyl]butanoic acid
CID 115431150
2-[(2-ethoxyethylcarbamoylamino)methyl]-2-ethylbutanoic acid
CID 115430890
2-[[3-(dimethylamino)propylcarbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308722
2-[[(2-aminoacetyl)amino]methyl]-2-ethylbutanoic acid
CID 115430301
2-ethyl-2-[[(4-methylthiophen-3-yl)methylcarbamoylamino]methyl]butanoic acid
CID 115431290
2-ethyl-2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]butanoic acid
CID 115430903
2-[[(2,2-dimethylcyclopropyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 113308770
2-ethyl-2-[(hexan-3-ylcarbamoylamino)methyl]butanoic acid
CID 113308773
2-ethyl-2-[(prop-2-enoylamino)methyl]butanoic acid
CID 115429764
2-[[(1-aminocyclobutanecarbonyl)amino]methyl]-2-ethylbutanoic acid
CID 113308644
2-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]-2-ethylbutanoic acid
CID 113308619
2-[[(4-bromophenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115430785

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid (CID 83112363) is 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)NCCNC(N)=O)C(=O)O.
What is the InChIKey of 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is ZYRIHVKTRATIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N4O4/c1-3-11(4-2,8(16)17)7-15-10(19)14-6-5-13-9(12)18/h3-7H2,1-2H3,(H,16,17)(H3,12,13,18)(H2,14,15,19).
What are the key properties of 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid?
2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 274.32 g/mol, XLogP of -0.16, 8 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)ethylcarbamoylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 83112363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).