3-(prop-2-enoxycarbonylamino)butanoic acid

C8H13NO4 — CID 21074691

IUPAC3-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)NC(C)CC(=O)O
InChIInChI=1S/C8H13NO4/c1-3-4-13-8(12)9-6(2)5-7(10)11/h3,6H,1,4-5H2,2H3,(H,9,12)(H,10,11)
InChIKeyWURBGMZJOLLGHH-UHFFFAOYSA-N
MW187.19 g/mol
LogP0.76
Rot. Bonds5

About 3-(prop-2-enoxycarbonylamino)butanoic acid

3-(prop-2-enoxycarbonylamino)butanoic acid (PubChem CID 21074691) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is 3-(prop-2-enoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name3-(prop-2-enoxycarbonylamino)butanoic acid
PubChem CID21074691
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name3-(prop-2-enoxycarbonylamino)butanoic acid
SMILESC=CCOC(=O)NC(C)CC(=O)O
InChIInChI=1S/C8H13NO4/c1-3-4-13-8(12)9-6(2)5-7(10)11/h3,6H,1,4-5H2,2H3,(H,9,12)(H,10,11)
InChIKeyWURBGMZJOLLGHH-UHFFFAOYSA-N
XLogP0.76
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 50.76
H-Bond Donors ≤ 52
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-(prop-2-enoxycarbonylamino)butanoic acid?
The IUPAC name of 3-(prop-2-enoxycarbonylamino)butanoic acid (CID 21074691) is 3-(prop-2-enoxycarbonylamino)butanoic acid.
What is the SMILES notation for 3-(prop-2-enoxycarbonylamino)butanoic acid?
The canonical SMILES for 3-(prop-2-enoxycarbonylamino)butanoic acid is C=CCOC(=O)NC(C)CC(=O)O.
What is the InChIKey of 3-(prop-2-enoxycarbonylamino)butanoic acid?
The InChIKey is WURBGMZJOLLGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-4-13-8(12)9-6(2)5-7(10)11/h3,6H,1,4-5H2,2H3,(H,9,12)(H,10,11).
What are the key properties of 3-(prop-2-enoxycarbonylamino)butanoic acid?
3-(prop-2-enoxycarbonylamino)butanoic acid has a molecular weight of 187.19 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enoxycarbonylamino)butanoic acid is sourced from PubChem (CID 21074691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).