2-hydroxy-2-(prop-2-enoylamino)butanedioic acid

C7H9NO6 — CID 135376511

IUPAC2-hydroxy-2-(prop-2-enoylamino)butanedioic acid
SMILESC=CC(=O)NC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H9NO6/c1-2-4(9)8-7(14,6(12)13)3-5(10)11/h2,14H,1,3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyNBWXIFIOIBSIHG-UHFFFAOYSA-N
MW203.15 g/mol
LogP-1.46
Rot. Bonds5

About 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid

2-hydroxy-2-(prop-2-enoylamino)butanedioic acid (PubChem CID 135376511) has the molecular formula C7H9NO6 and a molecular weight of 203.15 g/mol. Its IUPAC name is 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-(prop-2-enoylamino)butanedioic acid
PubChem CID135376511
Molecular FormulaC7H9NO6
Molecular Weight203.15 g/mol
Exact Mass203.04
IUPAC Name2-hydroxy-2-(prop-2-enoylamino)butanedioic acid
SMILESC=CC(=O)NC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H9NO6/c1-2-4(9)8-7(14,6(12)13)3-5(10)11/h2,14H,1,3H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyNBWXIFIOIBSIHG-UHFFFAOYSA-N
XLogP-1.46
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 5-1.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-1-(prop-2-enoylamino)propane-1,2,3-tricarboxylic acid
CID 151381961
lithium;hydride;2-hydroxy-2-(methylamino)butanedioic acid
CID 174961649
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl](113C)prop-2-enamide
CID 10397303
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
4,4-dihydroxy-2-methylidene-4-(prop-2-enoylamino)butanamide
CID 87214748
[2-hydroxy-4-methyl-4-(prop-2-enoylamino)pentan-2-yl]phosphonic acid
CID 88935164
lithium 3-methyl-3-(prop-2-enoylamino)butanoate
CID 175226947
[2-methyl-2-(prop-2-enoylamino)propyl]boronic acid
CID 150077242
3-hydroxy-3-methyl-4-oxohex-5-enoic acid
CID 174505958
N-(1,3-dihydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 19357497
N-[1-amino-1-(prop-2-enoylamino)ethyl]prop-2-enamide
CID 87509338
N-tert-butylprop-2-enamide;sulfane
CID 158648389

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid?
The IUPAC name of 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid (CID 135376511) is 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid?
The canonical SMILES for 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid is C=CC(=O)NC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid?
The InChIKey is NBWXIFIOIBSIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO6/c1-2-4(9)8-7(14,6(12)13)3-5(10)11/h2,14H,1,3H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid?
2-hydroxy-2-(prop-2-enoylamino)butanedioic acid has a molecular weight of 203.15 g/mol, XLogP of -1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-(prop-2-enoylamino)butanedioic acid is sourced from PubChem (CID 135376511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).