4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C10H15NO6 — CID 107214916

IUPAC4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)C(O)CNC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H15NO6/c1-5(6(2)9(14)15)8(13)11-4-7(12)10(16)17-3/h7,12H,4H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyUXPKDYNBUDKXLJ-UHFFFAOYSA-N
MW245.23 g/mol
LogP-0.94
Rot. Bonds5

About 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 107214916) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID107214916
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOC(=O)C(O)CNC(=O)C(C)=C(C)C(=O)O
InChIInChI=1S/C10H15NO6/c1-5(6(2)9(14)15)8(13)11-4-7(12)10(16)17-3/h7,12H,4H2,1-3H3,(H,11,13)(H,14,15)
InChIKeyUXPKDYNBUDKXLJ-UHFFFAOYSA-N
XLogP-0.94
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-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

4-(2,2-dimethoxyethylamino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992948
4-[(3-ethyl-2-hydroxypentyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 114168261
4-[(3-hydroxy-2-methylpropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77055671
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 78928382
methyl 3-(2-aminopropanoylamino)-2-hydroxypropanoate
CID 103846044
methyl 2-hydroxy-3-(methylamino)propanoate
CID 86646378
methyl 2-hydroxy-3-(2,2,3,3-tetrafluoropropanoylamino)propanoate
CID 103958229
6-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-6-oxohexanoic acid
CID 107214923
3-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107214937
methyl (2R)-3-benzamido-2-hydroxypropanoate
CID 100946416
methyl 3-[(3-amino-3-methylbutanoyl)amino]-2-hydroxypropanoate
CID 107222707
methyl 2-hydroxy-3-[[2-(trifluoromethyl)cyclohexanecarbonyl]amino]propanoate
CID 103879541

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 107214916) is 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COC(=O)C(O)CNC(=O)C(C)=C(C)C(=O)O.
What is the InChIKey of 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is UXPKDYNBUDKXLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO6/c1-5(6(2)9(14)15)8(13)11-4-7(12)10(16)17-3/h7,12H,4H2,1-3H3,(H,11,13)(H,14,15).
What are the key properties of 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 245.23 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxy-3-oxopropyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 107214916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).