2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid

C12H21N3O4S — CID 103802783

IUPAC2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H21N3O4S/c1-13(2)5-6-15(9-11(17)18)10(16)3-4-14-7-8-20-12(14)19/h3-9H2,1-2H3,(H,17,18)
InChIKeyWVOCDOSAPATTEO-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.02
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid

2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid (PubChem CID 103802783) has the molecular formula C12H21N3O4S and a molecular weight of 303.38 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
PubChem CID103802783
Molecular FormulaC12H21N3O4S
Molecular Weight303.38 g/mol
Exact Mass303.13
IUPAC Name2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H21N3O4S/c1-13(2)5-6-15(9-11(17)18)10(16)3-4-14-7-8-20-12(14)19/h3-9H2,1-2H3,(H,17,18)
InChIKeyWVOCDOSAPATTEO-UHFFFAOYSA-N
XLogP0.02
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79261466
2-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoylamino]acetic acid
CID 43170576
3-[2-[Acetyl(methyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43172193
2-[Methyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 43356159
2-[Methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 43356379
Methyl 2-[methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetate
CID 43408832
2-[[2-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoylamino]acetyl]amino]acetic acid
CID 43465478
2-[4-[2-(4-Oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]acetic acid
CID 43521221
2-[4-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoyl]piperazin-1-yl]acetic acid
CID 43521378
3-[4-[2-(4-Oxo-1,3-thiazolidin-3-yl)acetyl]piperazin-1-yl]propanoic acid
CID 43521995
2-[Cyclopropylmethyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 43655391
2-[Cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 43655502

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid (CID 103802783) is 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)CCN1CCSC1=O.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The InChIKey is WVOCDOSAPATTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4S/c1-13(2)5-6-15(9-11(17)18)10(16)3-4-14-7-8-20-12(14)19/h3-9H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid has a molecular weight of 303.38 g/mol, XLogP of 0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 103802783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).