2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid

C10H13N3O5S — CID 79876135

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC1(C)C(=O)N(C(Cc2cnc[nH]2)C(=O)O)S1(=O)=O
InChIInChI=1S/C10H13N3O5S/c1-10(2)9(16)13(19(10,17)18)7(8(14)15)3-6-4-11-5-12-6/h4-5,7H,3H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyXKXKKMAJVCKHOT-UHFFFAOYSA-N
MW287.30 g/mol
LogP-0.64
Rot. Bonds4

About 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 79876135) has the molecular formula C10H13N3O5S and a molecular weight of 287.30 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID79876135
Molecular FormulaC10H13N3O5S
Molecular Weight287.30 g/mol
Exact Mass287.06
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid
SMILESCC1(C)C(=O)N(C(Cc2cnc[nH]2)C(=O)O)S1(=O)=O
InChIInChI=1S/C10H13N3O5S/c1-10(2)9(16)13(19(10,17)18)7(8(14)15)3-6-4-11-5-12-6/h4-5,7H,3H2,1-2H3,(H,11,12)(H,14,15)
InChIKeyXKXKKMAJVCKHOT-UHFFFAOYSA-N
XLogP-0.64
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.30
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 6940563
2-(2,5-dimethylpyrrol-1-yl)-3-(1H-imidazol-5-yl)propanoic acid
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[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]azanium
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CID 88514464
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
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(2S)-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(1H-imidazol-5-yl)propanoic acid
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(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid (CID 79876135) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid is CC1(C)C(=O)N(C(Cc2cnc[nH]2)C(=O)O)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is XKXKKMAJVCKHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5S/c1-10(2)9(16)13(19(10,17)18)7(8(14)15)3-6-4-11-5-12-6/h4-5,7H,3H2,1-2H3,(H,11,12)(H,14,15).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 287.30 g/mol, XLogP of -0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 79876135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).