tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate

C22H28N2O5 — CID 54490803

IUPACtert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
SMILESCc1c(C)c(C)n(CC(=O)OC(C)(C)C)c(=O)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-14-15(2)19(23-21(27)28-13-17-10-8-7-9-11-17)20(26)24(16(14)3)12-18(25)29-22(4,5)6/h7-11H,12-13H2,1-6H3,(H,23,27)
InChIKeyXVOPCOCPONJWQL-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate

tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate (PubChem CID 54490803) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
PubChem CID54490803
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Nametert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
SMILESCc1c(C)c(C)n(CC(=O)OC(C)(C)C)c(=O)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O5/c1-14-15(2)19(23-21(27)28-13-17-10-8-7-9-11-17)20(26)24(16(14)3)12-18(25)29-22(4,5)6/h7-11H,12-13H2,1-6H3,(H,23,27)
InChIKeyXVOPCOCPONJWQL-UHFFFAOYSA-N
XLogP3.86
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-[6-methyl-2-oxo-3-[[(2R)-1-phenyl-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]-1-pyridinyl]acetate
CID 20639595
methyl 2-[6-methyl-2-oxo-4-phenoxy-3-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate
CID 70186119
tert-butyl 2-(2-phenylmethoxycarbonylhydrazinyl)acetate
CID 14182511
tert-butyl 5-(phenylmethoxycarbonylamino)pentanoate
CID 10638439
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309
(2R)-2-ethoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 140575270
3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-(phenylmethoxycarbonylamino)thiophene-2-carboxylic acid
CID 142777576
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate?
The IUPAC name of tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate (CID 54490803) is tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate.
What is the SMILES notation for tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate?
The canonical SMILES for tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate is Cc1c(C)c(C)n(CC(=O)OC(C)(C)C)c(=O)c1NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate?
The InChIKey is XVOPCOCPONJWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-14-15(2)19(23-21(27)28-13-17-10-8-7-9-11-17)20(26)24(16(14)3)12-18(25)29-22(4,5)6/h7-11H,12-13H2,1-6H3,(H,23,27).
What are the key properties of tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate?
tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate has a molecular weight of 400.48 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2,3,4-trimethyl-6-oxo-5-(phenylmethoxycarbonylamino)-1-pyridinyl]acetate is sourced from PubChem (CID 54490803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).