4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid

C9H14N4O3S — CID 61192358

IUPAC4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-5(2)3-6(7(14)15)11-8(16)12-9-13-10-4-17-9/h4-6H,3H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyDKVPPKIKIQEXSV-UHFFFAOYSA-N
MW258.30 g/mol
LogP1.16
Rot. Bonds5

About 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid

4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid (PubChem CID 61192358) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid
PubChem CID61192358
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid
SMILESCC(C)CC(NC(=O)Nc1nncs1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-5(2)3-6(7(14)15)11-8(16)12-9-13-10-4-17-9/h4-6H,3H2,1-2H3,(H,14,15)(H2,11,12,13,16)
InChIKeyDKVPPKIKIQEXSV-UHFFFAOYSA-N
XLogP1.16
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid (CID 61192358) is 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid is CC(C)CC(NC(=O)Nc1nncs1)C(=O)O.
What is the InChIKey of 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is DKVPPKIKIQEXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-5(2)3-6(7(14)15)11-8(16)12-9-13-10-4-17-9/h4-6H,3H2,1-2H3,(H,14,15)(H2,11,12,13,16).
What are the key properties of 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid?
4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61192358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).