2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid

C11H13N3O5S — CID 67138337

IUPAC2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid
SMILESNC(Cc1ccc(N2CC(=O)NS2(=O)=O)cc1)C(=O)O
InChIInChI=1S/C11H13N3O5S/c12-9(11(16)17)5-7-1-3-8(4-2-7)14-6-10(15)13-20(14,18)19/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17)
InChIKeyJVPLCTFUELYARU-UHFFFAOYSA-N
MW299.31 g/mol
LogP-1.18
Rot. Bonds4

About 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid

2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid (PubChem CID 67138337) has the molecular formula C11H13N3O5S and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid
PubChem CID67138337
Molecular FormulaC11H13N3O5S
Molecular Weight299.31 g/mol
Exact Mass299.06
IUPAC Name2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid
SMILESNC(Cc1ccc(N2CC(=O)NS2(=O)=O)cc1)C(=O)O
InChIInChI=1S/C11H13N3O5S/c12-9(11(16)17)5-7-1-3-8(4-2-7)14-6-10(15)13-20(14,18)19/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17)
InChIKeyJVPLCTFUELYARU-UHFFFAOYSA-N
XLogP-1.18
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 5-1.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;aziridin-2-one;dihydrate
CID 173239039
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
2-amino-3-(4-arsanylphenyl)propanoic acid
CID 173173215
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid (CID 67138337) is 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid is NC(Cc1ccc(N2CC(=O)NS2(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid?
The InChIKey is JVPLCTFUELYARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O5S/c12-9(11(16)17)5-7-1-3-8(4-2-7)14-6-10(15)13-20(14,18)19/h1-4,9H,5-6,12H2,(H,13,15)(H,16,17).
What are the key properties of 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid?
2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid has a molecular weight of 299.31 g/mol, XLogP of -1.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 67138337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).