3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid

C6H9NO4 — CID 154089719

IUPAC3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid
SMILESCNC(=O)C(=CC(=O)O)CO
InChIInChI=1S/C6H9NO4/c1-7-6(11)4(3-8)2-5(9)10/h2,8H,3H2,1H3,(H,7,11)(H,9,10)
InChIKeyCZFAZKNIIOHCFV-UHFFFAOYSA-N
MW159.14 g/mol
LogP-1.26
Rot. Bonds3

About 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid

3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid (PubChem CID 154089719) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid
PubChem CID154089719
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Name3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid
SMILESCNC(=O)C(=CC(=O)O)CO
InChIInChI=1S/C6H9NO4/c1-7-6(11)4(3-8)2-5(9)10/h2,8H,3H2,1H3,(H,7,11)(H,9,10)
InChIKeyCZFAZKNIIOHCFV-UHFFFAOYSA-N
XLogP-1.26
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
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3-hydroxy-N-methyl-2-oxopropanamide
CID 88958947
N,N'-di((113C)methyl)oxamide
CID 169438737
(Z)-2-ethyl-N-methylpent-2-enamide
CID 177053955
(Z)-2-[(dimethylamino)methyl]-N-methylbut-2-enamide
CID 172623936
(Z)-3-amino-4-hydroxybut-2-enoic acid
CID 55291219
(Z)-2-[(dimethylamino)methyl]-3-fluoro-N-methylprop-2-enamide
CID 171507573
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
2-hydroxyacetic acid;N-methylprop-2-enamide
CID 87472265
(Z)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725

Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid (CID 154089719) is 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid is CNC(=O)C(=CC(=O)O)CO.
What is the InChIKey of 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid?
The InChIKey is CZFAZKNIIOHCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-7-6(11)4(3-8)2-5(9)10/h2,8H,3H2,1H3,(H,7,11)(H,9,10).
What are the key properties of 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid?
3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid has a molecular weight of 159.14 g/mol, XLogP of -1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-4-(methylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 154089719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).