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

C13H22N4O3S — CID 106262238

IUPAC2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid
SMILESCC(C)Cc1nnc(NC(=O)N(CC(=O)O)CC(C)C)s1
InChIInChI=1S/C13H22N4O3S/c1-8(2)5-10-15-16-12(21-10)14-13(20)17(6-9(3)4)7-11(18)19/h8-9H,5-7H2,1-4H3,(H,18,19)(H,14,16,20)
InChIKeyLEEGQNUULUGDNR-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.31
Rot. Bonds7

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

2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid (PubChem CID 106262238) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid
PubChem CID106262238
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid
SMILESCC(C)Cc1nnc(NC(=O)N(CC(=O)O)CC(C)C)s1
InChIInChI=1S/C13H22N4O3S/c1-8(2)5-10-15-16-12(21-10)14-13(20)17(6-9(3)4)7-11(18)19/h8-9H,5-7H2,1-4H3,(H,18,19)(H,14,16,20)
InChIKeyLEEGQNUULUGDNR-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid?
The IUPAC name of 2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid (CID 106262238) is 2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid is CC(C)Cc1nnc(NC(=O)N(CC(=O)O)CC(C)C)s1.
What is the InChIKey of 2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid?
The InChIKey is LEEGQNUULUGDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-8(2)5-10-15-16-12(21-10)14-13(20)17(6-9(3)4)7-11(18)19/h8-9H,5-7H2,1-4H3,(H,18,19)(H,14,16,20).
What are the key properties of 2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid?
2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid has a molecular weight of 314.41 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]amino]acetic acid is sourced from PubChem (CID 106262238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).