(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid

C11H12Cl2N2O3S — CID 107774717

IUPAC(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1cnc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O3S/c1-6(16)15-9(11(17)18)5-19-4-7-3-14-10(13)2-8(7)12/h2-3,9H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyIHBGNBKWJMGYPR-VIFPVBQESA-N
MW323.20 g/mol
LogP2.21
Rot. Bonds6

About (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid

(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid (PubChem CID 107774717) has the molecular formula C11H12Cl2N2O3S and a molecular weight of 323.20 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid
PubChem CID107774717
Molecular FormulaC11H12Cl2N2O3S
Molecular Weight323.20 g/mol
Exact Mass321.99
IUPAC Name(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid
SMILESCC(=O)N[C@@H](CSCc1cnc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C11H12Cl2N2O3S/c1-6(16)15-9(11(17)18)5-19-4-7-3-14-10(13)2-8(7)12/h2-3,9H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1
InChIKeyIHBGNBKWJMGYPR-VIFPVBQESA-N
XLogP2.21
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.20
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid with MolForge

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Related Compounds

2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid
CID 116519544
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid
CID 116519545
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
2-acetamido-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propanoic acid
CID 139600522
(2R)-2-acetamido-3-[(1-methyltriazol-4-yl)methylsulfanyl]propanoic acid
CID 107774544
(2R)-2-acetamido-3-(1,3-benzodioxol-5-ylmethylsulfanyl)propanoic acid
CID 107774453
(2S)-2-acetamido-3-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpropanoic acid
CID 27058985
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
(2R)-2-acetamido-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfanyl]propanoic acid
CID 107774388
methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 116518718
sodium 2-acetamido-3-ethylsulfanylpropanoic acid
CID 170452671

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid (CID 107774717) is (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid is CC(=O)N[C@@H](CSCc1cnc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid?
The InChIKey is IHBGNBKWJMGYPR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12Cl2N2O3S/c1-6(16)15-9(11(17)18)5-19-4-7-3-14-10(13)2-8(7)12/h2-3,9H,4-5H2,1H3,(H,15,16)(H,17,18)/t9-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid?
(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid has a molecular weight of 323.20 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 107774717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).