2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid

C12H12BrF2NO3S — CID 106262927

IUPAC2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1c(F)ccc(Br)c1F)C(=O)O
InChIInChI=1S/C12H12BrF2NO3S/c1-6(17)16-10(12(18)19)5-20-4-7-9(14)3-2-8(13)11(7)15/h2-3,10H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyXCMINLASBTZJOM-UHFFFAOYSA-N
MW368.20 g/mol
LogP2.55
Rot. Bonds6

About 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid

2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 106262927) has the molecular formula C12H12BrF2NO3S and a molecular weight of 368.20 g/mol. Its IUPAC name is 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid
PubChem CID106262927
Molecular FormulaC12H12BrF2NO3S
Molecular Weight368.20 g/mol
Exact Mass366.97
IUPAC Name2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid
SMILESCC(=O)NC(CSCc1c(F)ccc(Br)c1F)C(=O)O
InChIInChI=1S/C12H12BrF2NO3S/c1-6(17)16-10(12(18)19)5-20-4-7-9(14)3-2-8(13)11(7)15/h2-3,10H,4-5H2,1H3,(H,16,17)(H,18,19)
InChIKeyXCMINLASBTZJOM-UHFFFAOYSA-N
XLogP2.55
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985
3-[(2,6-difluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 104984956
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
2-acetamido-3-(5-bromo-2-fluoroanilino)propanoic acid
CID 64582664
(2R)-2-acetamido-3-[(4-methoxycarbonylphenyl)methylsulfanyl]propanoic acid
CID 107774236
(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 107775229
2-acetamido-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 20787700
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid (CID 106262927) is 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid is CC(=O)NC(CSCc1c(F)ccc(Br)c1F)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is XCMINLASBTZJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO3S/c1-6(17)16-10(12(18)19)5-20-4-7-9(14)3-2-8(13)11(7)15/h2-3,10H,4-5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid?
2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 368.20 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 106262927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).