2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate

C12H19NO4 — CID 139607663

IUPAC2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate
SMILESC=C(/C=C(/CO)C(N)=O)C(=O)OCC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(5-9(6-14)10(13)15)11(16)17-7-12(2,3)4/h5,14H,1,6-7H2,2-4H3,(H2,13,15)/b9-5-
InChIKeyGBZUJJSLAZFAGH-UITAMQMPSA-N
MW241.29 g/mol
LogP0.54
Rot. Bonds5

About 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate

2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate (PubChem CID 139607663) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate.

Molecular Properties

Compound Name2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate
PubChem CID139607663
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate
SMILESC=C(/C=C(/CO)C(N)=O)C(=O)OCC(C)(C)C
InChIInChI=1S/C12H19NO4/c1-8(5-9(6-14)10(13)15)11(16)17-7-12(2,3)4/h5,14H,1,6-7H2,2-4H3,(H2,13,15)/b9-5-
InChIKeyGBZUJJSLAZFAGH-UITAMQMPSA-N
XLogP0.54
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropyl 2-[2-(2,2-dimethylpropoxycarbonyl)prop-2-enoxymethyl]prop-2-enoate
CID 139630888
3-hydroxypropyl (E)-6-amino-4-carbamoyl-2-methylideneoct-3-enoate
CID 141221354
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
2,2-dimethylpropyl 5-amino-2-methyl-4-oxopent-2-enoate
CID 174525423
bis(hydroxymethyl) (E)-2-methyl-4-methylidenepent-2-enedioate
CID 178067121
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
(2Z)-2-(hydroxymethyl)hexa-2,5-dienamide
CID 90230508
(dimethylamino)methyl 2-methylprop-2-enoate;2,2-dimethylpropyl 2-methylprop-2-enoate;methane
CID 159914915
2,2-dimethylpropyl acetate
CID 13552
4-[2-(diethylamino)ethoxycarbonyl]-2-[2-(diethylamino)ethyl]penta-2,4-dienoic acid
CID 87347839
2,2-dimethylpropyl prop-2-enoate;2-methylprop-2-enoic acid
CID 158445873
2,2-dimethylpropyl carboniodidate
CID 71320370

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate?
The IUPAC name of 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate (CID 139607663) is 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate.
What is the SMILES notation for 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate?
The canonical SMILES for 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate is C=C(/C=C(/CO)C(N)=O)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate?
The InChIKey is GBZUJJSLAZFAGH-UITAMQMPSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(5-9(6-14)10(13)15)11(16)17-7-12(2,3)4/h5,14H,1,6-7H2,2-4H3,(H2,13,15)/b9-5-.
What are the key properties of 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate?
2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate has a molecular weight of 241.29 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl (Z)-5-amino-4-(hydroxymethyl)-2-methylidene-5-oxopent-3-enoate is sourced from PubChem (CID 139607663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).