2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid

C12H23N3O4 — CID 113363370

IUPAC2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCCC(=O)N(CC)CC)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-9(11(17)18)14-12(19)13-8-7-10(16)15(5-2)6-3/h9H,4-8H2,1-3H3,(H,17,18)(H2,13,14,19)
InChIKeyXCGBGACJEDOLJW-UHFFFAOYSA-N
MW273.33 g/mol
LogP0.41
Rot. Bonds8

About 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid

2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid (PubChem CID 113363370) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
PubChem CID113363370
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid
SMILESCCC(NC(=O)NCCC(=O)N(CC)CC)C(=O)O
InChIInChI=1S/C12H23N3O4/c1-4-9(11(17)18)14-12(19)13-8-7-10(16)15(5-2)6-3/h9H,4-8H2,1-3H3,(H,17,18)(H2,13,14,19)
InChIKeyXCGBGACJEDOLJW-UHFFFAOYSA-N
XLogP0.41
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(diethylamino)-2-oxoethyl]carbamoylamino]butanoic acid
CID 113363699
(2S)-2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]-3,3-dimethylbutanoic acid
CID 103996460
(2S)-2-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]butanoic acid
CID 103995647
2-[3-(diethylamino)propylcarbamoylamino]butanoic acid
CID 61189654
N,N-diethyl-3-(methylcarbamoylamino)propanamide
CID 115588408
(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 107566702
(2R)-2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]butanoic acid
CID 79401646
3-chloro-N-[3-(diethylamino)-3-oxopropyl]-2-methylpropanamide
CID 62728135
2-[[1-(diethylamino)-1-oxopropan-2-yl]carbamoylamino]butanoic acid
CID 113408715
(2S)-2-(2-carbamoyloxyethylcarbamoylamino)butanoic acid
CID 83205276
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
2-(2-piperidin-1-ylethylcarbamoylamino)butanoic acid
CID 54967478

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
The IUPAC name of 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid (CID 113363370) is 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
The canonical SMILES for 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid is CCC(NC(=O)NCCC(=O)N(CC)CC)C(=O)O.
What is the InChIKey of 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
The InChIKey is XCGBGACJEDOLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-4-9(11(17)18)14-12(19)13-8-7-10(16)15(5-2)6-3/h9H,4-8H2,1-3H3,(H,17,18)(H2,13,14,19).
What are the key properties of 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid?
2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid has a molecular weight of 273.33 g/mol, XLogP of 0.41, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(diethylamino)-3-oxopropyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 113363370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).