tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate

C13H20N2O4S — CID 97254652

IUPACtert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](O)CNC(=O)CCc1cscn1
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(18)10(16)6-14-11(17)5-4-9-7-20-8-15-9/h7-8,10,16H,4-6H2,1-3H3,(H,14,17)/t10-/m1/s1
InChIKeyNEUBSVNKCCBMKI-SNVBAGLBSA-N
MW300.38 g/mol
LogP0.89
Rot. Bonds6

About tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate

tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate (PubChem CID 97254652) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
PubChem CID97254652
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nametert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate
SMILESCC(C)(C)OC(=O)[C@H](O)CNC(=O)CCc1cscn1
InChIInChI=1S/C13H20N2O4S/c1-13(2,3)19-12(18)10(16)6-14-11(17)5-4-9-7-20-8-15-9/h7-8,10,16H,4-6H2,1-3H3,(H,14,17)/t10-/m1/s1
InChIKeyNEUBSVNKCCBMKI-SNVBAGLBSA-N
XLogP0.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate?
The IUPAC name of tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate (CID 97254652) is tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate?
The canonical SMILES for tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate is CC(C)(C)OC(=O)[C@H](O)CNC(=O)CCc1cscn1.
What is the InChIKey of tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate?
The InChIKey is NEUBSVNKCCBMKI-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-13(2,3)19-12(18)10(16)6-14-11(17)5-4-9-7-20-8-15-9/h7-8,10,16H,4-6H2,1-3H3,(H,14,17)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate?
tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate has a molecular weight of 300.38 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-hydroxy-3-[3-(1,3-thiazol-4-yl)propanoylamino]propanoate is sourced from PubChem (CID 97254652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).