2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid

C11H18N2O4S — CID 60830505

IUPAC2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C11H18N2O4S/c1-8(2)13(7-10(15)16)9(14)3-4-12-5-6-18-11(12)17/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyBULWEZMHIJMMKA-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.87
Rot. Bonds6

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

2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid (PubChem CID 60830505) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid
PubChem CID60830505
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)CCN1CCSC1=O
InChIInChI=1S/C11H18N2O4S/c1-8(2)13(7-10(15)16)9(14)3-4-12-5-6-18-11(12)17/h8H,3-7H2,1-2H3,(H,15,16)
InChIKeyBULWEZMHIJMMKA-UHFFFAOYSA-N
XLogP0.87
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid (CID 60830505) is 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid is CC(C)N(CC(=O)O)C(=O)CCN1CCSC1=O.
What is the InChIKey of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid?
The InChIKey is BULWEZMHIJMMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-8(2)13(7-10(15)16)9(14)3-4-12-5-6-18-11(12)17/h8H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid?
2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid has a molecular weight of 274.34 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60830505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).