2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid

C12H20N4O3S — CID 106262303

IUPAC2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C12H20N4O3S/c1-4-5-16(7-10(17)18)12(19)13-11-15-14-9(20-11)6-8(2)3/h8H,4-7H2,1-3H3,(H,17,18)(H,13,15,19)
InChIKeyHKHKAJASTRAYTN-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.07
Rot. Bonds7

About 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid

2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid (PubChem CID 106262303) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid
PubChem CID106262303
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C12H20N4O3S/c1-4-5-16(7-10(17)18)12(19)13-11-15-14-9(20-11)6-8(2)3/h8H,4-7H2,1-3H3,(H,17,18)(H,13,15,19)
InChIKeyHKHKAJASTRAYTN-UHFFFAOYSA-N
XLogP2.07
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid?
The IUPAC name of 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid (CID 106262303) is 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid?
The canonical SMILES for 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)Nc1nnc(CC(C)C)s1.
What is the InChIKey of 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid?
The InChIKey is HKHKAJASTRAYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-4-5-16(7-10(17)18)12(19)13-11-15-14-9(20-11)6-8(2)3/h8H,4-7H2,1-3H3,(H,17,18)(H,13,15,19).
What are the key properties of 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid?
2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid has a molecular weight of 300.38 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl-propylamino]acetic acid is sourced from PubChem (CID 106262303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).