4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid

C12H19N3O4S — CID 106382758

IUPAC4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C12H19N3O4S/c1-8(2)15(5-3-4-10(16)17)11(18)13-6-9-7-20-12(19)14-9/h7-8H,3-6H2,1-2H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyUCJJCOKIPIMOEX-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.22
Rot. Bonds7

About 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid

4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid (PubChem CID 106382758) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
PubChem CID106382758
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)C(=O)NCc1csc(=O)[nH]1
InChIInChI=1S/C12H19N3O4S/c1-8(2)15(5-3-4-10(16)17)11(18)13-6-9-7-20-12(19)14-9/h7-8H,3-6H2,1-2H3,(H,13,18)(H,14,19)(H,16,17)
InChIKeyUCJJCOKIPIMOEX-UHFFFAOYSA-N
XLogP1.22
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The IUPAC name of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid (CID 106382758) is 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid.
What is the SMILES notation for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The canonical SMILES for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid is CC(C)N(CCCC(=O)O)C(=O)NCc1csc(=O)[nH]1.
What is the InChIKey of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
The InChIKey is UCJJCOKIPIMOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-8(2)15(5-3-4-10(16)17)11(18)13-6-9-7-20-12(19)14-9/h7-8H,3-6H2,1-2H3,(H,13,18)(H,14,19)(H,16,17).
What are the key properties of 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid?
4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid has a molecular weight of 301.37 g/mol, XLogP of 1.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxo-3H-1,3-thiazol-4-yl)methylcarbamoyl-propan-2-ylamino]butanoic acid is sourced from PubChem (CID 106382758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).