methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate

C10H16N4O3S — CID 97005972

IUPACmethyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1nncs1)C(C)(C)C
InChIInChI=1S/C10H16N4O3S/c1-10(2,3)6(7(15)17-4)12-8(16)13-9-14-11-5-18-9/h5-6H,1-4H3,(H2,12,13,14,16)/t6-/m1/s1
InChIKeyITGPNLKFQNJKBW-ZCFIWIBFSA-N
MW272.33 g/mol
LogP1.25
Rot. Bonds3

About methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate

methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate (PubChem CID 97005972) has the molecular formula C10H16N4O3S and a molecular weight of 272.33 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate
PubChem CID97005972
Molecular FormulaC10H16N4O3S
Molecular Weight272.33 g/mol
Exact Mass272.09
IUPAC Namemethyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate
SMILESCOC(=O)[C@@H](NC(=O)Nc1nncs1)C(C)(C)C
InChIInChI=1S/C10H16N4O3S/c1-10(2,3)6(7(15)17-4)12-8(16)13-9-14-11-5-18-9/h5-6H,1-4H3,(H2,12,13,14,16)/t6-/m1/s1
InChIKeyITGPNLKFQNJKBW-ZCFIWIBFSA-N
XLogP1.25
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate (CID 97005972) is methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate is COC(=O)[C@@H](NC(=O)Nc1nncs1)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate?
The InChIKey is ITGPNLKFQNJKBW-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H16N4O3S/c1-10(2,3)6(7(15)17-4)12-8(16)13-9-14-11-5-18-9/h5-6H,1-4H3,(H2,12,13,14,16)/t6-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate?
methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate has a molecular weight of 272.33 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoate is sourced from PubChem (CID 97005972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).