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

C12H18N2O4S — CID 43655502

IUPAC2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H18N2O4S/c15-10(3-4-13-5-6-19-12(13)18)14(8-11(16)17)7-9-1-2-9/h9H,1-8H2,(H,16,17)
InChIKeyZSLYRUVTKZQQEV-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.87
Rot. Bonds7

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

2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid (PubChem CID 43655502) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
PubChem CID43655502
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)CCN1CCSC1=O
InChIInChI=1S/C12H18N2O4S/c15-10(3-4-13-5-6-19-12(13)18)14(8-11(16)17)7-9-1-2-9/h9H,1-8H2,(H,16,17)
InChIKeyZSLYRUVTKZQQEV-UHFFFAOYSA-N
XLogP0.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[Methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 43356379
2-[Cyclopropylmethyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 43655391
2-[Ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 54901086
2-[Cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 54946213
2-[Methyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
CID 55096576
3-[2-[Acetyl(methyl)amino]acetyl]-2-cyclopropyl-1,3-thiazolidine-4-carboxylic acid
CID 55235715
2-[Carboxymethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 55247068
2-[Butan-2-yl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid
CID 60829735
2-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid
CID 60830505
2-[3-(2-Oxo-1,3-thiazolidin-3-yl)propanoyl-propylamino]acetic acid
CID 61009063
2-[2-Methylpropyl-[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetic acid
CID 62034614
2-[Ethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]-2-methylpropanoic acid
CID 62817340

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid (CID 43655502) is 2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid is O=C(O)CN(CC1CC1)C(=O)CCN1CCSC1=O.
What is the InChIKey of 2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
The InChIKey is ZSLYRUVTKZQQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c15-10(3-4-13-5-6-19-12(13)18)14(8-11(16)17)7-9-1-2-9/h9H,1-8H2,(H,16,17).
What are the key properties of 2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid?
2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid has a molecular weight of 286.35 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropylmethyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 43655502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).