tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate

C14H23N3O3 — CID 80707602

IUPACtert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1ccnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O3/c1-9(2)11(13(19)20-14(3,4)5)16-12(18)10-7-8-15-17(10)6/h7-9,11H,1-6H3,(H,16,18)/t11-/m0/s1
InChIKeyLZYSIZLTAQGZMY-NSHDSACASA-N
MW281.36 g/mol
LogP1.52
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate

tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate (PubChem CID 80707602) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate
PubChem CID80707602
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Nametert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)c1ccnn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O3/c1-9(2)11(13(19)20-14(3,4)5)16-12(18)10-7-8-15-17(10)6/h7-9,11H,1-6H3,(H,16,18)/t11-/m0/s1
InChIKeyLZYSIZLTAQGZMY-NSHDSACASA-N
XLogP1.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 19475610
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-2-methylpyrazole-3-carboxamide
CID 77039413
tert-butyl (2R)-3-methyl-2-[(2-methylpyrazol-3-yl)sulfonylamino]butanoate
CID 104710385
(2S)-3,3-dimethyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoic acid
CID 61143265
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
tert-butyl 2-methylpyrazole-3-carboxylate
CID 63896646
(2R)-2-[(2-methylpyrazole-3-carbonyl)amino]propanoic acid
CID 78972778
tert-butyl (2S)-3-methyl-2-(pyrimidine-5-carbonylamino)butanoate
CID 104626655
N-[(1R)-1-cyanoethyl]-2-methylpyrazole-3-carboxamide
CID 130678636
tert-butyl (2R)-2-[(5-chloropyrazine-2-carbonyl)amino]-3-methylbutanoate
CID 107258038
2-methyl-N'-(2-methylpyrazole-3-carbonyl)pyrazole-3-carbohydrazide
CID 899926
N-(1-amino-4-methylpentan-2-yl)-2-methylpyrazole-3-carboxamide
CID 63754352

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate (CID 80707602) is tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate is CC(C)[C@H](NC(=O)c1ccnn1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate?
The InChIKey is LZYSIZLTAQGZMY-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(2)11(13(19)20-14(3,4)5)16-12(18)10-7-8-15-17(10)6/h7-9,11H,1-6H3,(H,16,18)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate?
tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate has a molecular weight of 281.36 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate is sourced from PubChem (CID 80707602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).