2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid

C13H21N3O5 — CID 76992145

IUPAC2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid
SMILESCCCNC(=O)C(C)NC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-5-6-14-11(18)9(4)15-13(21)16-10(17)7(2)8(3)12(19)20/h9H,5-6H2,1-4H3,(H,14,18)(H,19,20)(H2,15,16,17,21)
InChIKeyGAZNJCGRBURNAP-UHFFFAOYSA-N
MW299.33 g/mol
LogP0.15
Rot. Bonds6

About 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid (PubChem CID 76992145) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid
PubChem CID76992145
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid
SMILESCCCNC(=O)C(C)NC(=O)NC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C13H21N3O5/c1-5-6-14-11(18)9(4)15-13(21)16-10(17)7(2)8(3)12(19)20/h9H,5-6H2,1-4H3,(H,14,18)(H,19,20)(H2,15,16,17,21)
InChIKeyGAZNJCGRBURNAP-UHFFFAOYSA-N
XLogP0.15
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid with MolForge

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Related Compounds

2-(propan-2-ylcarbamoylamino)-N-propylpropanamide
CID 115579917
2,3-dimethyl-4-(3-methylbutan-2-ylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76991941
6-oxo-6-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 61477979
2,3-dimethyl-4-(3-methylbutylcarbamoylamino)-4-oxobut-2-enoic acid
CID 76992056
2-methyl-N-[1-oxo-1-(propylamino)propan-2-yl]propanamide
CID 60659584
4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 54958611
4-oxo-4-[[(2R)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]propan-2-yl]amino]propan-2-yl]amino]butanoic acid
CID 95989133
2-hydroxy-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107838991
(2S)-3,3-dimethyl-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 61478990
N-propyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 62492310
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
(2R)-4-hydroxy-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 107826833

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid (CID 76992145) is 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid is CCCNC(=O)C(C)NC(=O)NC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid?
The InChIKey is GAZNJCGRBURNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-5-6-14-11(18)9(4)15-13(21)16-10(17)7(2)8(3)12(19)20/h9H,5-6H2,1-4H3,(H,14,18)(H,19,20)(H2,15,16,17,21).
What are the key properties of 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid has a molecular weight of 299.33 g/mol, XLogP of 0.15, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]but-2-enoic acid is sourced from PubChem (CID 76992145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).