3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid

C15H17F2NO3 — CID 124692965

IUPAC3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
SMILESC[C@H]1C[C@@H]1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c1-9-6-11(9)15(21)18(5-4-14(19)20)8-10-2-3-12(16)13(17)7-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,19,20)/t9-,11-/m0/s1
InChIKeySCVIOUDLJLTKJL-ONGXEEELSA-N
MW297.30 g/mol
LogP2.42
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid (PubChem CID 124692965) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
PubChem CID124692965
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
SMILESC[C@H]1C[C@@H]1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C15H17F2NO3/c1-9-6-11(9)15(21)18(5-4-14(19)20)8-10-2-3-12(16)13(17)7-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,19,20)/t9-,11-/m0/s1
InChIKeySCVIOUDLJLTKJL-ONGXEEELSA-N
XLogP2.42
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3,4-difluorophenyl)methyl-[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692120
3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
CID 120520228
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 138029039
3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119207845
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 119208095
3-[(3,4-difluorophenyl)methyl-[3-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
CID 119207846
3-[(3,4-difluorophenyl)methyl-[2-(4-methylpentanoylamino)acetyl]amino]propanoic acid
CID 119208113
3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119208062
3-[(3,4-difluorophenyl)methyl-(1-methyl-6-oxo-4,5-dihydropyridazine-3-carbonyl)amino]propanoic acid
CID 119208049

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid (CID 124692965) is 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid is C[C@H]1C[C@@H]1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is SCVIOUDLJLTKJL-ONGXEEELSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-9-6-11(9)15(21)18(5-4-14(19)20)8-10-2-3-12(16)13(17)7-10/h2-3,7,9,11H,4-6,8H2,1H3,(H,19,20)/t9-,11-/m0/s1.
What are the key properties of 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 124692965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).