(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid

C9H10IN3O3S — CID 107775365

IUPAC(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1ncncc1I)C(=O)O
InChIInChI=1S/C9H10IN3O3S/c1-5(14)13-7(9(15)16)3-17-8-6(10)2-11-4-12-8/h2,4,7H,3H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyWANFTKGXEBRCRT-ZETCQYMHSA-N
MW367.17 g/mol
LogP0.76
Rot. Bonds5

About (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid (PubChem CID 107775365) has the molecular formula C9H10IN3O3S and a molecular weight of 367.17 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid
PubChem CID107775365
Molecular FormulaC9H10IN3O3S
Molecular Weight367.17 g/mol
Exact Mass366.95
IUPAC Name(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1ncncc1I)C(=O)O
InChIInChI=1S/C9H10IN3O3S/c1-5(14)13-7(9(15)16)3-17-8-6(10)2-11-4-12-8/h2,4,7H,3H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1
InChIKeyWANFTKGXEBRCRT-ZETCQYMHSA-N
XLogP0.76
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 107775229
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-acetamido-3-[(5-methoxy-2-pyridinyl)sulfanyl]propanoic acid
CID 107768364
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
2-acetamido-3-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]propanoic acid
CID 107768374
2-acetamido-3-[(6-nitro-3-pyridinyl)sulfanyl]propanoic acid
CID 107768410
2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 107768555
(2R)-2-acetamido-3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)sulfanyl]propanoic acid
CID 107775138
2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 107768367

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid (CID 107775365) is (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSc1ncncc1I)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid?
The InChIKey is WANFTKGXEBRCRT-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H10IN3O3S/c1-5(14)13-7(9(15)16)3-17-8-6(10)2-11-4-12-8/h2,4,7H,3H2,1H3,(H,13,14)(H,15,16)/t7-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid has a molecular weight of 367.17 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid is sourced from PubChem (CID 107775365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).