3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid

C16H15F2NO4 — CID 138029039

IUPAC3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
SMILESCc1coc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H15F2NO4/c1-10-6-14(23-9-10)16(22)19(5-4-15(20)21)8-11-2-3-12(17)13(18)7-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,20,21)
InChIKeyMTWCWAODZQTVQS-UHFFFAOYSA-N
MW323.30 g/mol
LogP2.98
Rot. Bonds6

About 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid

3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid (PubChem CID 138029039) has the molecular formula C16H15F2NO4 and a molecular weight of 323.30 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
PubChem CID138029039
Molecular FormulaC16H15F2NO4
Molecular Weight323.30 g/mol
Exact Mass323.10
IUPAC Name3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
SMILESCc1coc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)c1
InChIInChI=1S/C16H15F2NO4/c1-10-6-14(23-9-10)16(22)19(5-4-15(20)21)8-11-2-3-12(17)13(18)7-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,20,21)
InChIKeyMTWCWAODZQTVQS-UHFFFAOYSA-N
XLogP2.98
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,4-difluorophenyl)methyl-(5-methylfuran-2-carbonyl)amino]propanoic acid
CID 119208086
3-[(3,4-difluorophenyl)methyl-[5-(methoxymethyl)furan-2-carbonyl]amino]propanoic acid
CID 119208003
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119208062
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
3-[(3,4-difluorophenyl)methyl-[(1S,2S)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692965
3-[(3,4-difluorophenyl)methyl-[(1S,2R)-2-methylcyclopropanecarbonyl]amino]propanoic acid
CID 124692120
3-[methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid
CID 110836811
3-[(3,4-difluorophenyl)methyl-(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 119208028
3-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrole-2-carbonyl)-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 119208068
3-[(3,4-difluorophenyl)methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 119208001
3-[(3,4-difluorophenyl)methyl-[3-(2-methoxyethoxy)benzoyl]amino]propanoic acid
CID 119207894

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid (CID 138029039) is 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid is Cc1coc(C(=O)N(CCC(=O)O)Cc2ccc(F)c(F)c2)c1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid?
The InChIKey is MTWCWAODZQTVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO4/c1-10-6-14(23-9-10)16(22)19(5-4-15(20)21)8-11-2-3-12(17)13(18)7-11/h2-3,6-7,9H,4-5,8H2,1H3,(H,20,21).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid has a molecular weight of 323.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-(4-methylfuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 138029039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).