3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid

C12H18N2O4S — CID 60844189

IUPAC3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCN1CCSC1=O)C1CC1
InChIInChI=1S/C12H18N2O4S/c15-10(3-5-13-7-8-19-12(13)18)14(9-1-2-9)6-4-11(16)17/h9H,1-8H2,(H,16,17)
InChIKeyCYPVBWZYKGQKPY-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.01
Rot. Bonds7

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

3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid (PubChem CID 60844189) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
PubChem CID60844189
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid
SMILESO=C(O)CCN(C(=O)CCN1CCSC1=O)C1CC1
InChIInChI=1S/C12H18N2O4S/c15-10(3-5-13-7-8-19-12(13)18)14(9-1-2-9)6-4-11(16)17/h9H,1-8H2,(H,16,17)
InChIKeyCYPVBWZYKGQKPY-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The IUPAC name of 3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid (CID 60844189) is 3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The canonical SMILES for 3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid is O=C(O)CCN(C(=O)CCN1CCSC1=O)C1CC1.
What is the InChIKey of 3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
The InChIKey is CYPVBWZYKGQKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c15-10(3-5-13-7-8-19-12(13)18)14(9-1-2-9)6-4-11(16)17/h9H,1-8H2,(H,16,17).
What are the key properties of 3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid?
3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]amino]propanoic acid is sourced from PubChem (CID 60844189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).