2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid

C13H25N3O4 — CID 79809115

IUPAC2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid
SMILESCCCCNC(=O)NC(=O)CNC(CC)(CC)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-4-7-8-14-12(20)16-10(17)9-15-13(5-2,6-3)11(18)19/h15H,4-9H2,1-3H3,(H,18,19)(H2,14,16,17,20)
InChIKeyOSUBZXWHIKTHFE-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.85
Rot. Bonds9

About 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid

2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid (PubChem CID 79809115) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid
PubChem CID79809115
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Name2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid
SMILESCCCCNC(=O)NC(=O)CNC(CC)(CC)C(=O)O
InChIInChI=1S/C13H25N3O4/c1-4-7-8-14-12(20)16-10(17)9-15-13(5-2,6-3)11(18)19/h15H,4-9H2,1-3H3,(H,18,19)(H2,14,16,17,20)
InChIKeyOSUBZXWHIKTHFE-UHFFFAOYSA-N
XLogP0.85
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-[[2-(methylcarbamoylamino)-2-oxoethyl]amino]butanoic acid
CID 79803537
2-ethyl-2-(hexylamino)butanoic acid
CID 79804258
2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-cyclopropylacetic acid
CID 62696981
2-(butylamino)-2-ethyl-4-oxopentanoic acid
CID 122603773
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 78969390
2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide
CID 22841821
1-butyl-3-(3-ethylpentan-3-yl)urea
CID 115660913
2-[(4-amino-4-oxobutyl)carbamoylamino]-2-ethylbutanoic acid
CID 79804642
4-[2-(butylcarbamoylamino)-2-oxoethoxy]benzoic acid
CID 43214758
2-(3-aminopropylamino)-2-ethylbutanoic acid
CID 78987423
1-butyl-3-octylurea
CID 17269600

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid (CID 79809115) is 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid is CCCCNC(=O)NC(=O)CNC(CC)(CC)C(=O)O.
What is the InChIKey of 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
The InChIKey is OSUBZXWHIKTHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-4-7-8-14-12(20)16-10(17)9-15-13(5-2,6-3)11(18)19/h15H,4-9H2,1-3H3,(H,18,19)(H2,14,16,17,20).
What are the key properties of 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid?
2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid has a molecular weight of 287.36 g/mol, XLogP of 0.85, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid is sourced from PubChem (CID 79809115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).