2-(but-3-enoylamino)-3-hydroxypropanoic acid

C7H11NO4 — CID 62684165

IUPAC2-(but-3-enoylamino)-3-hydroxypropanoic acid
SMILESC=CCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-6(10)8-5(4-9)7(11)12/h2,5,9H,1,3-4H2,(H,8,10)(H,11,12)
InChIKeyKJUHNTXMAARHFB-UHFFFAOYSA-N
MW173.17 g/mol
LogP-0.88
Rot. Bonds5

About 2-(but-3-enoylamino)-3-hydroxypropanoic acid

2-(but-3-enoylamino)-3-hydroxypropanoic acid (PubChem CID 62684165) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(but-3-enoylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(but-3-enoylamino)-3-hydroxypropanoic acid
PubChem CID62684165
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name2-(but-3-enoylamino)-3-hydroxypropanoic acid
SMILESC=CCC(=O)NC(CO)C(=O)O
InChIInChI=1S/C7H11NO4/c1-2-3-6(10)8-5(4-9)7(11)12/h2,5,9H,1,3-4H2,(H,8,10)(H,11,12)
InChIKeyKJUHNTXMAARHFB-UHFFFAOYSA-N
XLogP-0.88
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.88
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 2-(but-3-enoylamino)-3-hydroxypropanoic acid?
The IUPAC name of 2-(but-3-enoylamino)-3-hydroxypropanoic acid (CID 62684165) is 2-(but-3-enoylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(but-3-enoylamino)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(but-3-enoylamino)-3-hydroxypropanoic acid is C=CCC(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-(but-3-enoylamino)-3-hydroxypropanoic acid?
The InChIKey is KJUHNTXMAARHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4/c1-2-3-6(10)8-5(4-9)7(11)12/h2,5,9H,1,3-4H2,(H,8,10)(H,11,12).
What are the key properties of 2-(but-3-enoylamino)-3-hydroxypropanoic acid?
2-(but-3-enoylamino)-3-hydroxypropanoic acid has a molecular weight of 173.17 g/mol, XLogP of -0.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-enoylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 62684165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).