3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid

C13H19N3O4S — CID 60831076

IUPAC3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H19N3O4S/c1-7(2)16(6-5-9(17)18)12(19)10-8(3)14-13(20)15-11(10)21-4/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,20)
InChIKeyTWKUUWOFFDKUAB-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.13
Rot. Bonds6

About 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid

3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid (PubChem CID 60831076) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid
PubChem CID60831076
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N(CCC(=O)O)C(C)C
InChIInChI=1S/C13H19N3O4S/c1-7(2)16(6-5-9(17)18)12(19)10-8(3)14-13(20)15-11(10)21-4/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,20)
InChIKeyTWKUUWOFFDKUAB-UHFFFAOYSA-N
XLogP1.13
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid (CID 60831076) is 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N(CCC(=O)O)C(C)C.
What is the InChIKey of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid?
The InChIKey is TWKUUWOFFDKUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-7(2)16(6-5-9(17)18)12(19)10-8(3)14-13(20)15-11(10)21-4/h7H,5-6H2,1-4H3,(H,17,18)(H,14,15,20).
What are the key properties of 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid?
3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60831076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).