2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid

C19H19N3O4S — CID 120525091

IUPAC2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid
SMILESCc1sc2ncc(C(=O)NCC(Cc3ccccc3)C(=O)O)c(=O)n2c1C
InChIInChI=1S/C19H19N3O4S/c1-11-12(2)27-19-21-10-15(17(24)22(11)19)16(23)20-9-14(18(25)26)8-13-6-4-3-5-7-13/h3-7,10,14H,8-9H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyFKJIWRYGHQJPGB-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.05
Rot. Bonds6

About 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid

2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid (PubChem CID 120525091) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid
PubChem CID120525091
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC Name2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid
SMILESCc1sc2ncc(C(=O)NCC(Cc3ccccc3)C(=O)O)c(=O)n2c1C
InChIInChI=1S/C19H19N3O4S/c1-11-12(2)27-19-21-10-15(17(24)22(11)19)16(23)20-9-14(18(25)26)8-13-6-4-3-5-7-13/h3-7,10,14H,8-9H2,1-2H3,(H,20,23)(H,25,26)
InChIKeyFKJIWRYGHQJPGB-UHFFFAOYSA-N
XLogP2.05
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid?
The IUPAC name of 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid (CID 120525091) is 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid is Cc1sc2ncc(C(=O)NCC(Cc3ccccc3)C(=O)O)c(=O)n2c1C.
What is the InChIKey of 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid?
The InChIKey is FKJIWRYGHQJPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-11-12(2)27-19-21-10-15(17(24)22(11)19)16(23)20-9-14(18(25)26)8-13-6-4-3-5-7-13/h3-7,10,14H,8-9H2,1-2H3,(H,20,23)(H,25,26).
What are the key properties of 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid?
2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid has a molecular weight of 385.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[(2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carbonyl)amino]propanoic acid is sourced from PubChem (CID 120525091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).