3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid

C8H13NO4 — CID 66174162

IUPAC3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESC=CCC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-3-4-6(10)9-5-8(2,13)7(11)12/h3,13H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyGZARWQDHOXFLAX-UHFFFAOYSA-N
MW187.19 g/mol
LogP-0.49
Rot. Bonds5

About 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid

3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid (PubChem CID 66174162) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid
PubChem CID66174162
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid
SMILESC=CCC(=O)NCC(C)(O)C(=O)O
InChIInChI=1S/C8H13NO4/c1-3-4-6(10)9-5-8(2,13)7(11)12/h3,13H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyGZARWQDHOXFLAX-UHFFFAOYSA-N
XLogP-0.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid (CID 66174162) is 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid is C=CCC(=O)NCC(C)(O)C(=O)O.
What is the InChIKey of 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is GZARWQDHOXFLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-4-6(10)9-5-8(2,13)7(11)12/h3,13H,1,4-5H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid?
3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 187.19 g/mol, XLogP of -0.49, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-3-enoylamino)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 66174162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).