2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid

C10H13N3O4S — CID 123268330

IUPAC2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)NC(Cc1[nH]cnc1SC(C)=O)C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-5(14)13-8(10(16)17)3-7-9(12-4-11-7)18-6(2)15/h4,8H,3H2,1-2H3,(H,11,12)(H,13,14)(H,16,17)
InChIKeyJNTVKQZOYJVKBN-UHFFFAOYSA-N
MW271.30 g/mol
LogP0.18
Rot. Bonds5

About 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid

2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid (PubChem CID 123268330) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid
PubChem CID123268330
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC Name2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid
SMILESCC(=O)NC(Cc1[nH]cnc1SC(C)=O)C(=O)O
InChIInChI=1S/C10H13N3O4S/c1-5(14)13-8(10(16)17)3-7-9(12-4-11-7)18-6(2)15/h4,8H,3H2,1-2H3,(H,11,12)(H,13,14)(H,16,17)
InChIKeyJNTVKQZOYJVKBN-UHFFFAOYSA-N
XLogP0.18
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylsulfanyl-1H-imidazol-5-yl)-2-(pentanoylamino)propanoic acid
CID 118540857
2-acetamido-5-[[5-(2,3-dimethylbutyl)-1H-imidazol-4-yl]disulfanyl]-4,5-bis(methylimino)pentanoic acid
CID 123149993
2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 107768367
(2R)-2-acetamido-3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)sulfanyl]propanoic acid
CID 107775172
(2S)-2-(pentanoylamino)-3-(4-sulfanyl-1H-imidazol-5-yl)propanoic acid
CID 130186762
2-acetamido-3-(2-iodophenyl)propanoic acid
CID 90399104
(2S)-2-amino-3-(4-benzoylsulfanyl-1H-imidazol-5-yl)propanoic acid
CID 118540449
(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid
CID 107775365
2-acetamido-3-(1,3-thiazol-4-yl)propanoic acid
CID 15018091
(2S)-2-acetamido-3-(2,3,4,5,6-pentamethylphenyl)propanoic acid
CID 94860689
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid (CID 123268330) is 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid is CC(=O)NC(Cc1[nH]cnc1SC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid?
The InChIKey is JNTVKQZOYJVKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-5(14)13-8(10(16)17)3-7-9(12-4-11-7)18-6(2)15/h4,8H,3H2,1-2H3,(H,11,12)(H,13,14)(H,16,17).
What are the key properties of 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid?
2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid has a molecular weight of 271.30 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4-acetylsulfanyl-1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 123268330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).