2-(prop-2-ynylamino)but-3-enoic acid

C7H9NO2 — CID 130492312

IUPAC2-(prop-2-ynylamino)but-3-enoic acid
SMILESC#CCNC(C=C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-5-8-6(4-2)7(9)10/h1,4,6,8H,2,5H2,(H,9,10)
InChIKeyBDTLLJPKFQAPSJ-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.15
Rot. Bonds4

About 2-(prop-2-ynylamino)but-3-enoic acid

2-(prop-2-ynylamino)but-3-enoic acid (PubChem CID 130492312) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-(prop-2-ynylamino)but-3-enoic acid.

Molecular Properties

Compound Name2-(prop-2-ynylamino)but-3-enoic acid
PubChem CID130492312
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-(prop-2-ynylamino)but-3-enoic acid
SMILESC#CCNC(C=C)C(=O)O
InChIInChI=1S/C7H9NO2/c1-3-5-8-6(4-2)7(9)10/h1,4,6,8H,2,5H2,(H,9,10)
InChIKeyBDTLLJPKFQAPSJ-UHFFFAOYSA-N
XLogP-0.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(prop-2-ynylamino)but-3-enoic acid?
The IUPAC name of 2-(prop-2-ynylamino)but-3-enoic acid (CID 130492312) is 2-(prop-2-ynylamino)but-3-enoic acid.
What is the SMILES notation for 2-(prop-2-ynylamino)but-3-enoic acid?
The canonical SMILES for 2-(prop-2-ynylamino)but-3-enoic acid is C#CCNC(C=C)C(=O)O.
What is the InChIKey of 2-(prop-2-ynylamino)but-3-enoic acid?
The InChIKey is BDTLLJPKFQAPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-5-8-6(4-2)7(9)10/h1,4,6,8H,2,5H2,(H,9,10).
What are the key properties of 2-(prop-2-ynylamino)but-3-enoic acid?
2-(prop-2-ynylamino)but-3-enoic acid has a molecular weight of 139.15 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(prop-2-ynylamino)but-3-enoic acid is sourced from PubChem (CID 130492312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).