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

C13H18N4O3S — CID 60839311

IUPAC2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid
SMILESCCc1nn2c(=O)cc(CN(CC(=O)O)C(C)C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-4-10-15-17-11(18)5-9(14-13(17)21-10)6-16(8(2)3)7-12(19)20/h5,8H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyDEYASGZKNMGOEB-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.01
Rot. Bonds6

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

2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid (PubChem CID 60839311) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid
PubChem CID60839311
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid
SMILESCCc1nn2c(=O)cc(CN(CC(=O)O)C(C)C)nc2s1
InChIInChI=1S/C13H18N4O3S/c1-4-10-15-17-11(18)5-9(14-13(17)21-10)6-16(8(2)3)7-12(19)20/h5,8H,4,6-7H2,1-3H3,(H,19,20)
InChIKeyDEYASGZKNMGOEB-UHFFFAOYSA-N
XLogP1.01
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 ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid (CID 60839311) is 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid is CCc1nn2c(=O)cc(CN(CC(=O)O)C(C)C)nc2s1.
What is the InChIKey of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid?
The InChIKey is DEYASGZKNMGOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-4-10-15-17-11(18)5-9(14-13(17)21-10)6-16(8(2)3)7-12(19)20/h5,8H,4,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid?
2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid has a molecular weight of 310.38 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl-propan-2-ylamino]acetic acid is sourced from PubChem (CID 60839311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).