3-[4-(prop-2-ynoylamino)phenyl]propanoic acid

C12H11NO3 — CID 115339396

IUPAC3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
SMILESC#CC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H11NO3/c1-2-11(14)13-10-6-3-9(4-7-10)5-8-12(15)16/h1,3-4,6-7H,5,8H2,(H,13,14)(H,15,16)
InChIKeyKKSAECXQPMVPEO-UHFFFAOYSA-N
MW217.22 g/mol
LogP1.28
Rot. Bonds4

About 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid

3-[4-(prop-2-ynoylamino)phenyl]propanoic acid (PubChem CID 115339396) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
PubChem CID115339396
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name3-[4-(prop-2-ynoylamino)phenyl]propanoic acid
SMILESC#CC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C12H11NO3/c1-2-11(14)13-10-6-3-9(4-7-10)5-8-12(15)16/h1,3-4,6-7H,5,8H2,(H,13,14)(H,15,16)
InChIKeyKKSAECXQPMVPEO-UHFFFAOYSA-N
XLogP1.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(carboniodidoylamino)phenyl]propanoic acid
CID 145154280
3-[4-(carbamothioylamino)phenyl]propanoic acid
CID 23224886
3-[4-[(2-aminoacetyl)amino]phenyl]propanoic acid;hydrochloride
CID 54611935
methyl 2-[4-(prop-2-ynoylamino)phenyl]acetate
CID 126853006
3-[4-[(N'-methylcarbamimidoyl)amino]phenyl]propanoic acid
CID 68909409
3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
CID 99819377
N-(4-methylphenyl)prop-2-ynamide
CID 14491742
3-[4-(prop-2-enylamino)phenyl]propanoic acid
CID 21163444
3-[4-[3-(methylamino)propylcarbamoylamino]phenyl]propanoic acid
CID 115340770
3-[4-(piperidin-1-ylcarbamoylamino)phenyl]propanoic acid
CID 83017333
3-[4-[2-(methylamino)propanoylamino]phenyl]propanoic acid
CID 115339976
3-[4-[4-(cyclopropanecarbonylamino)butanoylamino]phenyl]propanoic acid
CID 119252599

Frequently Asked Questions

What is the IUPAC name of 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid (CID 115339396) is 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid is C#CC(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid?
The InChIKey is KKSAECXQPMVPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-11(14)13-10-6-3-9(4-7-10)5-8-12(15)16/h1,3-4,6-7H,5,8H2,(H,13,14)(H,15,16).
What are the key properties of 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid?
3-[4-(prop-2-ynoylamino)phenyl]propanoic acid has a molecular weight of 217.22 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(prop-2-ynoylamino)phenyl]propanoic acid is sourced from PubChem (CID 115339396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).