4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid

C13H21N3O3S — CID 65205797

IUPAC4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C13H21N3O3S/c1-12(2,3)10-9(20-16-15-10)11(19)14-13(4,5)7-6-8(17)18/h6-7H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyMSJKGDMEMUEEIV-UHFFFAOYSA-N
MW299.40 g/mol
LogP2.21
Rot. Bonds5

About 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid

4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid (PubChem CID 65205797) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid
PubChem CID65205797
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C13H21N3O3S/c1-12(2,3)10-9(20-16-15-10)11(19)14-13(4,5)7-6-8(17)18/h6-7H2,1-5H3,(H,14,19)(H,17,18)
InChIKeyMSJKGDMEMUEEIV-UHFFFAOYSA-N
XLogP2.21
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-tert-butyl-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]thiadiazole-5-carboxamide
CID 107866649
4-tert-butyl-N-(1-chloro-3-methylpentan-3-yl)thiadiazole-5-carboxamide
CID 114153095
N-[1-bromo-2-(bromomethyl)butan-2-yl]-4-tert-butylthiadiazole-5-carboxamide
CID 107868164
N-(2-amino-2-methylpropyl)-4-tert-butylthiadiazole-5-carboxamide
CID 115303345
4-tert-butyl-N-(2-cyanobutan-2-yl)thiadiazole-5-carboxamide
CID 65205209
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-4-tert-butylthiadiazole-5-carboxamide
CID 77059738
4-tert-butyl-N-(2,2-dimethoxyethyl)thiadiazole-5-carboxamide
CID 65204875
3-[(4-tert-butylthiadiazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 65206184
4-tert-butyl-N-(2-hydroxy-4-methoxy-2-methylbutyl)thiadiazole-5-carboxamide
CID 106512254
4-tert-butyl-N-[(2S)-2-hydroxypropyl]thiadiazole-5-carboxamide
CID 83057848
4-tert-butyl-N-[(E)-pent-3-enyl]thiadiazole-5-carboxamide
CID 113465915
1-(4-tert-butylthiadiazol-5-yl)-5,5-dimethylhexan-1-one
CID 114210800

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid?
The IUPAC name of 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid (CID 65205797) is 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid.
What is the SMILES notation for 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid?
The canonical SMILES for 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid is CC(C)(CCC(=O)O)NC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid?
The InChIKey is MSJKGDMEMUEEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-12(2,3)10-9(20-16-15-10)11(19)14-13(4,5)7-6-8(17)18/h6-7H2,1-5H3,(H,14,19)(H,17,18).
What are the key properties of 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid?
4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid has a molecular weight of 299.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylthiadiazole-5-carbonyl)amino]-4-methylpentanoic acid is sourced from PubChem (CID 65205797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).