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

C12H14Cl2N2O3S — CID 116519544

IUPAC2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESCC(=O)NC(CCSCc1cnc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3S/c1-7(17)16-10(12(18)19)2-3-20-6-8-5-15-11(14)4-9(8)13/h4-5,10H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyOJEIVZSDRWLHRZ-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.60
Rot. Bonds7

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

2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid (PubChem CID 116519544) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid
PubChem CID116519544
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid
SMILESCC(=O)NC(CCSCc1cnc(Cl)cc1Cl)C(=O)O
InChIInChI=1S/C12H14Cl2N2O3S/c1-7(17)16-10(12(18)19)2-3-20-6-8-5-15-11(14)4-9(8)13/h4-5,10H,2-3,6H2,1H3,(H,16,17)(H,18,19)
InChIKeyOJEIVZSDRWLHRZ-UHFFFAOYSA-N
XLogP2.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]propanoic acid
CID 107774717
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-2-formamidobutanoic acid
CID 116519545
4-[(5-chloropyrazin-2-yl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 103054943
2-acetamido-4-ethylsulfanylbutanoic acid
CID 2724725
2-acetamido-4-(carboxymethylsulfanyl)butanoic acid
CID 19959632
2-acetamido-3-[(2-chlorophenyl)methylsulfanyl]propanoic acid
CID 53462760
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170843089
CID 170843089
2-acetamido-4-(4,4,4-trifluorobutylsulfanyl)butanoic acid
CID 113326445
(2S)-2-[(4-chloro-6-methylpyridine-3-carbonyl)amino]-4-methylsulfanylbutanoic acid
CID 114036564
4-[(5-methyl-3-pyridinyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 102881356
3-(4,6-dichloro-3-pyridinyl)propanoic acid
CID 116519709

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid?
The IUPAC name of 2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid (CID 116519544) is 2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid?
The canonical SMILES for 2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid is CC(=O)NC(CCSCc1cnc(Cl)cc1Cl)C(=O)O.
What is the InChIKey of 2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid?
The InChIKey is OJEIVZSDRWLHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-7(17)16-10(12(18)19)2-3-20-6-8-5-15-11(14)4-9(8)13/h4-5,10H,2-3,6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid?
2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid has a molecular weight of 337.23 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 116519544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).