(2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid

C9H14N4O3S — CID 107146641

IUPAC(2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cnns1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-2-3-4-6(8(14)15)11-9(16)12-7-5-10-13-17-7/h5-6H,2-4H2,1H3,(H,14,15)(H2,11,12,16)/t6-/m0/s1
InChIKeyHIOQHLBTQGOJGI-LURJTMIESA-N
MW258.30 g/mol
LogP1.30
Rot. Bonds6

About (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid

(2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid (PubChem CID 107146641) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid
PubChem CID107146641
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cnns1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-2-3-4-6(8(14)15)11-9(16)12-7-5-10-13-17-7/h5-6H,2-4H2,1H3,(H,14,15)(H2,11,12,16)/t6-/m0/s1
InChIKeyHIOQHLBTQGOJGI-LURJTMIESA-N
XLogP1.30
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid (CID 107146641) is (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid is CCCC[C@H](NC(=O)Nc1cnns1)C(=O)O.
What is the InChIKey of (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid?
The InChIKey is HIOQHLBTQGOJGI-LURJTMIESA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-2-3-4-6(8(14)15)11-9(16)12-7-5-10-13-17-7/h5-6H,2-4H2,1H3,(H,14,15)(H2,11,12,16)/t6-/m0/s1.
What are the key properties of (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid?
(2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(thiadiazol-5-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 107146641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).