tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate

C14H23N3O3S — CID 81000063

IUPACtert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate
SMILESCCc1nnsc1C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H23N3O3S/c1-7-9-11(21-17-16-9)12(18)15-10(8(2)3)13(19)20-14(4,5)6/h8,10H,7H2,1-6H3,(H,15,18)/t10-/m1/s1
InChIKeyTUIBJHIHHXRMGV-SNVBAGLBSA-N
MW313.42 g/mol
LogP2.20
Rot. Bonds5

About tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate

tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate (PubChem CID 81000063) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate
PubChem CID81000063
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate
SMILESCCc1nnsc1C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H23N3O3S/c1-7-9-11(21-17-16-9)12(18)15-10(8(2)3)13(19)20-14(4,5)6/h8,10H,7H2,1-6H3,(H,15,18)/t10-/m1/s1
InChIKeyTUIBJHIHHXRMGV-SNVBAGLBSA-N
XLogP2.20
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2S)-2-[(3-ethylthiophene-2-carbonyl)amino]-3-methylbutanoate
CID 80701845
methyl 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3-methylbutanoate
CID 65210597
N-(1-cyanoethyl)-4-ethylthiadiazole-5-carboxamide
CID 62046686
(2S,3S)-3-methyl-2-[(4-propylthiadiazole-5-carbonyl)amino]pentanoic acid
CID 65205940
N-[(1R)-1-cyclopropylethyl]-4-ethylthiadiazole-5-carboxamide
CID 30796558
N-(1-chloro-2-methylpropan-2-yl)-4-ethylthiadiazole-5-carboxamide
CID 114294992
4-ethyl-N-[2-(2-methylpropanoylamino)ethyl]thiadiazole-5-carboxamide
CID 24515338
(2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-4-hydroxybutanoic acid
CID 107823345
4-ethyl-N-[(2R)-1-morpholin-4-ylpropan-2-yl]thiadiazole-5-carboxamide
CID 94025961
(2S)-2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3-methylbutanoic acid
CID 65206035
3-[(4-ethylthiadiazole-5-carbonyl)amino]-2-methylpropanoic acid
CID 65206183
tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate
CID 104626655

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate (CID 81000063) is tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate is CCc1nnsc1C(=O)N[C@@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate?
The InChIKey is TUIBJHIHHXRMGV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-7-9-11(21-17-16-9)12(18)15-10(8(2)3)13(19)20-14(4,5)6/h8,10H,7H2,1-6H3,(H,15,18)/t10-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate?
tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate has a molecular weight of 313.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4-ethylthiadiazole-5-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 81000063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).