4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate

C15H23NO7 — CID 122664301

IUPAC4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C15H23NO7/c1-9(10(2)17)16-14(21)13(20)15(3,4)8-23-12(19)7-6-11(18)22-5/h6-7,9,13,20H,8H2,1-5H3,(H,16,21)/b7-6+/t9-,13-/m0/s1
InChIKeyZYTLWBDKZFZALC-KWKHLRMHSA-N
MW329.35 g/mol
LogP-0.26
Rot. Bonds8

About 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate

4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122664301) has the molecular formula C15H23NO7 and a molecular weight of 329.35 g/mol. Its IUPAC name is 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122664301
Molecular FormulaC15H23NO7
Molecular Weight329.35 g/mol
Exact Mass329.15
IUPAC Name4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)N[C@@H](C)C(C)=O
InChIInChI=1S/C15H23NO7/c1-9(10(2)17)16-14(21)13(20)15(3,4)8-23-12(19)7-6-11(18)22-5/h6-7,9,13,20H,8H2,1-5H3,(H,16,21)/b7-6+/t9-,13-/m0/s1
InChIKeyZYTLWBDKZFZALC-KWKHLRMHSA-N
XLogP-0.26
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate 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-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxopentan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate
CID 122664298
2-[[(2R)-2-hydroxy-4-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-3,3-dimethylbutanoyl]amino]acetic acid
CID 122667342
4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664289
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-morpholin-4-yl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122667391
4-O-[3-[[(2S)-2-hydroxy-3,3-dimethylpentanoyl]amino]propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492445
methyl (E)-4-[2-[3-[[(2R)-4-acetyloxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethylsulfanyl]-4-oxobut-2-enoate
CID 156904698
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-pyrazol-1-ylbutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664308
4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664328
4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492262
4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 122667268
(E)-4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 19785755
4-(3,3-dimethoxy-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 54331608

Frequently Asked Questions

What is the IUPAC name of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate (CID 122664301) is 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(C)(C)[C@@H](O)C(=O)N[C@@H](C)C(C)=O.
What is the InChIKey of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is ZYTLWBDKZFZALC-KWKHLRMHSA-N. The full InChI is InChI=1S/C15H23NO7/c1-9(10(2)17)16-14(21)13(20)15(3,4)8-23-12(19)7-6-11(18)22-5/h6-7,9,13,20H,8H2,1-5H3,(H,16,21)/b7-6+/t9-,13-/m0/s1.
What are the key properties of 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 329.35 g/mol, XLogP of -0.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[(2S)-3-oxobutan-2-yl]amino]butyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122664301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).