2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid

C13H17N3O5 — CID 76993005

IUPAC2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CC(=O)Nc1cc(C)on1
InChIInChI=1S/C13H17N3O5/c1-7-5-10(15-21-7)14-11(17)6-16(4)12(18)8(2)9(3)13(19)20/h5H,6H2,1-4H3,(H,19,20)(H,14,15,17)
InChIKeyGQGUMUNHUMJXCT-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.80
Rot. Bonds5

About 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76993005) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
PubChem CID76993005
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CC(=O)Nc1cc(C)on1
InChIInChI=1S/C13H17N3O5/c1-7-5-10(15-21-7)14-11(17)6-16(4)12(18)8(2)9(3)13(19)20/h5H,6H2,1-4H3,(H,19,20)(H,14,15,17)
InChIKeyGQGUMUNHUMJXCT-UHFFFAOYSA-N
XLogP0.80
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N,2-dimethyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 61265039
2-amino-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]acetamide
CID 60947011
(2R)-2-amino-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]propanamide
CID 54996242
2-[(2-methoxyacetyl)-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 47126662
2-[carboxymethyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]acetic acid
CID 55245946
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-4-phenylbenzamide
CID 51267288
2-(butan-2-ylamino)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]acetamide
CID 60947783
2-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-N-phenylacetamide
CID 51282195
4-hydroxy-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pentanamide
CID 79203580
(E)-3-(4-acetamidophenyl)-N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]prop-2-enamide
CID 51334153
2-amino-N,4-dimethyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]pentanamide
CID 60947443
N-methyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-2H-triazole-4-carboxamide
CID 112732797

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid (CID 76993005) is 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)CC(=O)Nc1cc(C)on1.
What is the InChIKey of 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is GQGUMUNHUMJXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-7-5-10(15-21-7)14-11(17)6-16(4)12(18)8(2)9(3)13(19)20/h5H,6H2,1-4H3,(H,19,20)(H,14,15,17).
What are the key properties of 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 295.30 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[methyl-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).