2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid

C12H13F2NO4S — CID 60827221

IUPAC2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(CSC(F)F)o1)C1CC1
InChIInChI=1S/C12H13F2NO4S/c13-12(14)20-6-8-3-4-9(19-8)11(18)15(5-10(16)17)7-1-2-7/h3-4,7,12H,1-2,5-6H2,(H,16,17)
InChIKeyDVHCIQVDWZDAIS-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.42
Rot. Bonds7

About 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid

2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid (PubChem CID 60827221) has the molecular formula C12H13F2NO4S and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid
PubChem CID60827221
Molecular FormulaC12H13F2NO4S
Molecular Weight305.30 g/mol
Exact Mass305.05
IUPAC Name2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid
SMILESO=C(O)CN(C(=O)c1ccc(CSC(F)F)o1)C1CC1
InChIInChI=1S/C12H13F2NO4S/c13-12(14)20-6-8-3-4-9(19-8)11(18)15(5-10(16)17)7-1-2-7/h3-4,7,12H,1-2,5-6H2,(H,16,17)
InChIKeyDVHCIQVDWZDAIS-UHFFFAOYSA-N
XLogP2.42
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid (CID 60827221) is 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid is O=C(O)CN(C(=O)c1ccc(CSC(F)F)o1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid?
The InChIKey is DVHCIQVDWZDAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO4S/c13-12(14)20-6-8-3-4-9(19-8)11(18)15(5-10(16)17)7-1-2-7/h3-4,7,12H,1-2,5-6H2,(H,16,17).
What are the key properties of 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid?
2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid has a molecular weight of 305.30 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[5-(difluoromethylsulfanylmethyl)furan-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 60827221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).