(2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid

C9H14N4O3S — CID 104983024

IUPAC(2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1cnns1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-9(2,3)6(7(14)15)12-8(16)11-5-4-10-13-17-5/h4,6H,1-3H3,(H,14,15)(H2,11,12,16)/t6-/m1/s1
InChIKeyNTBLAMICWBBJLW-ZCFIWIBFSA-N
MW258.30 g/mol
LogP1.16
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid

(2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid (PubChem CID 104983024) has the molecular formula C9H14N4O3S and a molecular weight of 258.30 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
PubChem CID104983024
Molecular FormulaC9H14N4O3S
Molecular Weight258.30 g/mol
Exact Mass258.08
IUPAC Name(2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid
SMILESCC(C)(C)[C@H](NC(=O)Nc1cnns1)C(=O)O
InChIInChI=1S/C9H14N4O3S/c1-9(2,3)6(7(14)15)12-8(16)11-5-4-10-13-17-5/h4,6H,1-3H3,(H,14,15)(H2,11,12,16)/t6-/m1/s1
InChIKeyNTBLAMICWBBJLW-ZCFIWIBFSA-N
XLogP1.16
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
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 (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid (CID 104983024) is (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid is CC(C)(C)[C@H](NC(=O)Nc1cnns1)C(=O)O.
What is the InChIKey of (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid?
The InChIKey is NTBLAMICWBBJLW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H14N4O3S/c1-9(2,3)6(7(14)15)12-8(16)11-5-4-10-13-17-5/h4,6H,1-3H3,(H,14,15)(H2,11,12,16)/t6-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid?
(2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid has a molecular weight of 258.30 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(thiadiazol-5-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104983024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).