2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid

C14H13F2NO3 — CID 79280272

IUPAC2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c1-2-7-17(9-14(19)20)13(18)6-4-10-3-5-11(15)12(16)8-10/h1,3,5,8H,4,6-7,9H2,(H,19,20)
InChIKeyHMMPOEWAOJDPCV-UHFFFAOYSA-N
MW281.26 g/mol
LogP1.44
Rot. Bonds6

About 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid

2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid (PubChem CID 79280272) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid
PubChem CID79280272
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c1-2-7-17(9-14(19)20)13(18)6-4-10-3-5-11(15)12(16)8-10/h1,3,5,8H,4,6-7,9H2,(H,19,20)
InChIKeyHMMPOEWAOJDPCV-UHFFFAOYSA-N
XLogP1.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(4-aminophenyl)propanoyl-prop-2-ynylamino]acetic acid
CID 115341560
3-(3,4-difluorophenyl)-N,N-dipropylpropanamide
CID 86929569
3-(3,4-difluorophenyl)-N-ethyl-N-(2-methylprop-2-enyl)propanamide
CID 86929550
ethyl 2-[3-(3,4-difluorophenyl)propanoyl-ethylamino]acetate
CID 61011840
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
methyl 2-[3-(3,4-difluorophenyl)propanoyl-methylamino]acetate
CID 43431151
2-[carboxymethyl-[3-(4-ethylphenyl)propanoyl]amino]acetic acid
CID 63645904
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[[2-(2-hydroxyphenyl)acetyl]-prop-2-ynylamino]acetic acid
CID 80741246
2-[[2-(2,5-dichlorophenoxy)acetyl]-prop-2-ynylamino]acetic acid
CID 79274065
2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283373

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid?
The IUPAC name of 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid (CID 79280272) is 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid.
What is the SMILES notation for 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid?
The canonical SMILES for 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid is C#CCN(CC(=O)O)C(=O)CCc1ccc(F)c(F)c1.
What is the InChIKey of 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid?
The InChIKey is HMMPOEWAOJDPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c1-2-7-17(9-14(19)20)13(18)6-4-10-3-5-11(15)12(16)8-10/h1,3,5,8H,4,6-7,9H2,(H,19,20).
What are the key properties of 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid?
2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid has a molecular weight of 281.26 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-difluorophenyl)propanoyl-prop-2-ynylamino]acetic acid is sourced from PubChem (CID 79280272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).