3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid

C16H19F2NO5S — CID 120520228

IUPAC3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C16H19F2NO5S/c17-12-5-4-11(9-13(12)18)10-19(7-6-15(20)21)16(22)14-3-1-2-8-25(14,23)24/h4-5,9,14H,1-3,6-8,10H2,(H,20,21)
InChIKeyZHIHAZZQOOSOSN-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.74
Rot. Bonds6

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

3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid (PubChem CID 120520228) has the molecular formula C16H19F2NO5S and a molecular weight of 375.39 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
PubChem CID120520228
Molecular FormulaC16H19F2NO5S
Molecular Weight375.39 g/mol
Exact Mass375.10
IUPAC Name3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C16H19F2NO5S/c17-12-5-4-11(9-13(12)18)10-19(7-6-15(20)21)16(22)14-3-1-2-8-25(14,23)24/h4-5,9,14H,1-3,6-8,10H2,(H,20,21)
InChIKeyZHIHAZZQOOSOSN-UHFFFAOYSA-N
XLogP1.74
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid
CID 120536394
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-[2-(cyclopentanecarbonylamino)propanoyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 119208095
3-[(3,4-difluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 86779621
3-[(3,4-difluorophenyl)methyl-[3-(dimethylcarbamoyl)benzoyl]amino]propanoic acid
CID 120520204
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-(2,5-difluorophenyl)propanoyl]amino]propanoic acid
CID 119207846
3-[(3,4-difluorophenyl)methyl-(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 119208062
3-[(3,4-difluorophenyl)methyl-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)amino]propanoic acid
CID 119207885
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid (CID 120520228) is 3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)c(F)c1)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid?
The InChIKey is ZHIHAZZQOOSOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO5S/c17-12-5-4-11(9-13(12)18)10-19(7-6-15(20)21)16(22)14-3-1-2-8-25(14,23)24/h4-5,9,14H,1-3,6-8,10H2,(H,20,21).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid?
3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid has a molecular weight of 375.39 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-(1,1-dioxothiane-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120520228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).