methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate

C17H27N3O3 — CID 177470712

IUPACmethyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(N[C@H](C(=O)NC(C)(C)C)c1ccccn1)C(C)C
InChIInChI=1S/C17H27N3O3/c1-11(2)13(16(22)23-6)19-14(12-9-7-8-10-18-12)15(21)20-17(3,4)5/h7-11,13-14,19H,1-6H3,(H,20,21)/t13?,14-/m0/s1
InChIKeyHFHMFVBGWORTNW-KZUDCZAMSA-N
MW321.42 g/mol
LogP1.82
Rot. Bonds6

About methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate

methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate (PubChem CID 177470712) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate
PubChem CID177470712
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Namemethyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(N[C@H](C(=O)NC(C)(C)C)c1ccccn1)C(C)C
InChIInChI=1S/C17H27N3O3/c1-11(2)13(16(22)23-6)19-14(12-9-7-8-10-18-12)15(21)20-17(3,4)5/h7-11,13-14,19H,1-6H3,(H,20,21)/t13?,14-/m0/s1
InChIKeyHFHMFVBGWORTNW-KZUDCZAMSA-N
XLogP1.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 2-[[2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate
CID 75088698
N-tert-butyl-2-phenyl-2-pyridin-2-ylacetamide
CID 110373379
methyl (2S)-2-[[2-(tert-butylamino)-1-(2-hex-1-ynylphenyl)-2-oxoethyl]amino]-3-methylbutanoate
CID 102178269
3-methyl-2-[[(1R)-1-pyridin-2-ylethyl]amino]butanoic acid
CID 103258388
2-amino-3,3-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]butanamide
CID 103930332
(2R)-N-tert-butyl-2-cyano-2-pyridin-2-ylacetamide
CID 97253743
(2R)-2-amino-3,3-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]butanamide
CID 113353567
methyl 2-methyl-3-pyridin-2-ylbutanoate
CID 102470935
methyl (2R)-2-amino-2-pyridin-2-ylacetate
CID 86316521
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
methyl 2-(cyclopropylamino)-2-pyridin-2-ylacetate
CID 66593106
5-(tert-butylamino)-5-oxo-4-pyridin-2-ylpentanoic acid
CID 112517228

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate (CID 177470712) is methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate is COC(=O)C(N[C@H](C(=O)NC(C)(C)C)c1ccccn1)C(C)C.
What is the InChIKey of methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate?
The InChIKey is HFHMFVBGWORTNW-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11(2)13(16(22)23-6)19-14(12-9-7-8-10-18-12)15(21)20-17(3,4)5/h7-11,13-14,19H,1-6H3,(H,20,21)/t13?,14-/m0/s1.
What are the key properties of methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate?
methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate has a molecular weight of 321.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S)-2-(tert-butylamino)-2-oxo-1-pyridin-2-ylethyl]amino]-3-methylbutanoate is sourced from PubChem (CID 177470712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).