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

C13H22N4O3S — CID 106262142

IUPAC2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C13H22N4O3S/c1-5-9(4)17(7-11(18)19)13(20)14-12-16-15-10(21-12)6-8(2)3/h8-9H,5-7H2,1-4H3,(H,18,19)(H,14,16,20)
InChIKeyGBHYFTPTGNLASP-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.45
Rot. Bonds7

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

2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid (PubChem CID 106262142) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid
PubChem CID106262142
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)Nc1nnc(CC(C)C)s1
InChIInChI=1S/C13H22N4O3S/c1-5-9(4)17(7-11(18)19)13(20)14-12-16-15-10(21-12)6-8(2)3/h8-9H,5-7H2,1-4H3,(H,18,19)(H,14,16,20)
InChIKeyGBHYFTPTGNLASP-UHFFFAOYSA-N
XLogP2.45
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid (CID 106262142) is 2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)Nc1nnc(CC(C)C)s1.
What is the InChIKey of 2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid?
The InChIKey is GBHYFTPTGNLASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-5-9(4)17(7-11(18)19)13(20)14-12-16-15-10(21-12)6-8(2)3/h8-9H,5-7H2,1-4H3,(H,18,19)(H,14,16,20).
What are the key properties of 2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid?
2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid has a molecular weight of 314.41 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid is sourced from PubChem (CID 106262142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).