2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid

C13H18N4O3S — CID 60832956

IUPAC2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-4-9(3)16(7-12(19)20)6-10-15-17-11(18)5-8(2)14-13(17)21-10/h5,9H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyRFTBYCVDNIBHGJ-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.14
Rot. Bonds6

About 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid

2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid (PubChem CID 60832956) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
PubChem CID60832956
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)Cc1nn2c(=O)cc(C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-4-9(3)16(7-12(19)20)6-10-15-17-11(18)5-8(2)14-13(17)21-10/h5,9H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyRFTBYCVDNIBHGJ-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 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid (CID 60832956) is 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid is CCC(C)N(CC(=O)O)Cc1nn2c(=O)cc(C)nc2s1.
What is the InChIKey of 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
The InChIKey is RFTBYCVDNIBHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-4-9(3)16(7-12(19)20)6-10-15-17-11(18)5-8(2)14-13(17)21-10/h5,9H,4,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid?
2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic 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 2-[butan-2-yl-[(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl]amino]acetic acid is sourced from PubChem (CID 60832956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).