2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid

C17H20F2N2O4 — CID 122067212

IUPAC2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid
SMILESCC(=O)NC(CC(=O)N(C1CC1)C(C)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C17H20F2N2O4/c1-9(17(24)25)21(12-4-5-12)16(23)8-15(20-10(2)22)13-6-3-11(18)7-14(13)19/h3,6-7,9,12,15H,4-5,8H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyWRFDALLWZBYKAO-UHFFFAOYSA-N
MW354.35 g/mol
LogP2.00
Rot. Bonds7

About 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid

2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid (PubChem CID 122067212) has the molecular formula C17H20F2N2O4 and a molecular weight of 354.35 g/mol. Its IUPAC name is 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid
PubChem CID122067212
Molecular FormulaC17H20F2N2O4
Molecular Weight354.35 g/mol
Exact Mass354.14
IUPAC Name2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid
SMILESCC(=O)NC(CC(=O)N(C1CC1)C(C)C(=O)O)c1ccc(F)cc1F
InChIInChI=1S/C17H20F2N2O4/c1-9(17(24)25)21(12-4-5-12)16(23)8-15(20-10(2)22)13-6-3-11(18)7-14(13)19/h3,6-7,9,12,15H,4-5,8H2,1-2H3,(H,20,22)(H,24,25)
InChIKeyWRFDALLWZBYKAO-UHFFFAOYSA-N
XLogP2.00
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid with MolForge

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Related Compounds

3-acetamido-3-(2,4-difluorophenyl)-N-piperidin-4-yl-N-propylpropanamide;hydrochloride
CID 119823800
3-acetamido-3-(2,4-difluorophenyl)-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111459564
3-acetamido-3-(2,4-difluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)propanamide
CID 110000728
3-acetamido-N-(2-aminoethyl)-3-(2,4-difluorophenyl)propanamide
CID 119382823
3-acetamido-N-(2-aminoethyl)-3-(2,4-difluorophenyl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120884859
N-[1-(2,4-difluorophenyl)-3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119560695
3-acetamido-3-(2,4-difluorophenyl)-N-(2-methylpiperidin-4-yl)propanamide
CID 120601784
3-acetamido-N-[2-(aminomethyl)cyclopentyl]-3-(2,4-difluorophenyl)propanamide
CID 119601624
3-acetamido-3-(2,4-difluorophenyl)-N-[2-(methylamino)ethyl]propanamide;hydrochloride
CID 119500924
3-acetamido-3-(2,4-difluorophenyl)-N-(2-methylpiperidin-3-yl)propanamide
CID 120576940
3-acetamido-3-(2,4-difluorophenyl)-N-[3-(methylamino)propyl]propanamide
CID 119430545
(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 104980082

Frequently Asked Questions

What is the IUPAC name of 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid (CID 122067212) is 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid is CC(=O)NC(CC(=O)N(C1CC1)C(C)C(=O)O)c1ccc(F)cc1F.
What is the InChIKey of 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid?
The InChIKey is WRFDALLWZBYKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F2N2O4/c1-9(17(24)25)21(12-4-5-12)16(23)8-15(20-10(2)22)13-6-3-11(18)7-14(13)19/h3,6-7,9,12,15H,4-5,8H2,1-2H3,(H,20,22)(H,24,25).
What are the key properties of 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid?
2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid has a molecular weight of 354.35 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-acetamido-3-(2,4-difluorophenyl)propanoyl]-cyclopropylamino]propanoic acid is sourced from PubChem (CID 122067212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).