3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid

C12H19N3O3S — CID 65214959

IUPAC3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)c1nnsc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3S/c1-6(2)8(12(17)18)5-13-11(16)10-9(7(3)4)14-15-19-10/h6-8H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyGUSPEJZKQMOWMQ-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.75
Rot. Bonds6

About 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid

3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid (PubChem CID 65214959) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
PubChem CID65214959
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
SMILESCC(C)c1nnsc1C(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C12H19N3O3S/c1-6(2)8(12(17)18)5-13-11(16)10-9(7(3)4)14-15-19-10/h6-8H,5H2,1-4H3,(H,13,16)(H,17,18)
InChIKeyGUSPEJZKQMOWMQ-UHFFFAOYSA-N
XLogP1.75
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-[[(4-methylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
CID 65220608
2-methoxy-3-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]propanoic acid
CID 114144262
2-ethyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid
CID 115429419
N-[2-(2-hydroxypropylamino)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 113430435
N-(3-hydroxypropyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204185
N-(2-amino-2-sulfanylideneethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204663
N-[3-(methylamino)propyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204488
N-[2-(ethylamino)ethyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204345
N-(2-cyanoethyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 65204219
4-methyl-2-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]pentanoic acid
CID 65206855
N-(4-iodobutyl)-4-propan-2-ylthiadiazole-5-carboxamide
CID 106846443
N-[2-(bromomethyl)-2-ethylbutyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 114164666

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid (CID 65214959) is 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid is CC(C)c1nnsc1C(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid?
The InChIKey is GUSPEJZKQMOWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-6(2)8(12(17)18)5-13-11(16)10-9(7(3)4)14-15-19-10/h6-8H,5H2,1-4H3,(H,13,16)(H,17,18).
What are the key properties of 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid?
3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(4-propan-2-ylthiadiazole-5-carbonyl)amino]methyl]butanoic acid is sourced from PubChem (CID 65214959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).