4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

C10H15NO6 — CID 122667268

IUPAC4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(CO)C(N)=O
InChIInChI=1S/C10H15NO6/c1-10(5-12,9(11)15)6-17-8(14)4-3-7(13)16-2/h3-4,12H,5-6H2,1-2H3,(H2,11,15)/b4-3+
InChIKeyPQGMJQZATANPTO-ONEGZZNKSA-N
MW245.23 g/mol
LogP-1.26
Rot. Bonds6

About 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate

4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (PubChem CID 122667268) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
PubChem CID122667268
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
SMILESCOC(=O)/C=C/C(=O)OCC(C)(CO)C(N)=O
InChIInChI=1S/C10H15NO6/c1-10(5-12,9(11)15)6-17-8(14)4-3-7(13)16-2/h3-4,12H,5-6H2,1-2H3,(H2,11,15)/b4-3+
InChIKeyPQGMJQZATANPTO-ONEGZZNKSA-N
XLogP-1.26
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2,2-bis(hydroxymethyl)-3-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664328
bis[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (E)-but-2-enedioate
CID 6450435
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
4-O-[(3S)-4-(diethylamino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] 1-O-methyl (E)-but-2-enedioate
CID 122664289
4-O-(3,3-dimethylbutyl) 1-O-methyl (E)-but-2-enedioate
CID 89022294
4-O-[3-(4-methoxy-4-oxobut-2-enoyl)oxy-2-oxopropyl] 1-O-methyl but-2-enedioate
CID 123454763
CID 160615105
CID 160615105
bis(4-amino-2,2-dimethyl-3,4-dioxobutyl) (E)-but-2-enedioate
CID 126702966
4-O-[2-(2,2-dimethylpropanoylamino)propyl] 1-O-methyl (E)-but-2-enedioate
CID 126492262
4-O-[3-(2,2-dimethylpropanoyloxy)-3-oxopropyl] 1-O-methyl but-2-enedioate
CID 90935029
1,1,2,2-tetrafluoro-3-[(Z)-4-methoxy-4-oxobut-2-enoyl]oxypropane-1-sulfonic acid
CID 87451250
4-O-(2,2-dimethylpropyl) 1-O-(2-hydroxyethyl) (Z)-but-2-enedioate
CID 88604721

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate (CID 122667268) is 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is COC(=O)/C=C/C(=O)OCC(C)(CO)C(N)=O.
What is the InChIKey of 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
The InChIKey is PQGMJQZATANPTO-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15NO6/c1-10(5-12,9(11)15)6-17-8(14)4-3-7(13)16-2/h3-4,12H,5-6H2,1-2H3,(H2,11,15)/b4-3+.
What are the key properties of 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate?
4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate has a molecular weight of 245.23 g/mol, XLogP of -1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-amino-2-(hydroxymethyl)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate is sourced from PubChem (CID 122667268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).