3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid

C13H18N4O3S — CID 60840359

IUPAC3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCc1cc(=O)n2nc(CN(CCC(=O)O)C(C)C)sc2n1
InChIInChI=1S/C13H18N4O3S/c1-8(2)16(5-4-12(19)20)7-10-15-17-11(18)6-9(3)14-13(17)21-10/h6,8H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyVMBJHCZVWAWYRA-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.14
Rot. Bonds6

About 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid

3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid (PubChem CID 60840359) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid.

Molecular Properties

Compound Name3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid
PubChem CID60840359
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid
SMILESCc1cc(=O)n2nc(CN(CCC(=O)O)C(C)C)sc2n1
InChIInChI=1S/C13H18N4O3S/c1-8(2)16(5-4-12(19)20)7-10-15-17-11(18)6-9(3)14-13(17)21-10/h6,8H,4-5,7H2,1-3H3,(H,19,20)
InChIKeyVMBJHCZVWAWYRA-UHFFFAOYSA-N
XLogP1.14
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid?
The IUPAC name of 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid (CID 60840359) is 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid.
What is the SMILES notation for 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid?
The canonical SMILES for 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid is Cc1cc(=O)n2nc(CN(CCC(=O)O)C(C)C)sc2n1.
What is the InChIKey of 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid?
The InChIKey is VMBJHCZVWAWYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8(2)16(5-4-12(19)20)7-10-15-17-11(18)6-9(3)14-13(17)21-10/h6,8H,4-5,7H2,1-3H3,(H,19,20).
What are the key properties of 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid?
3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid has a molecular weight of 310.38 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl-propan-2-ylamino]propanoic acid is sourced from PubChem (CID 60840359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).