tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate

C27H39N2O4+ — CID 159984361

IUPACtert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate
SMILESCC(C)[C@H](CCc1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O4/c1-20(2)24(25(30)33-27(4,5)6)15-14-23-13-10-16-29(18-23)19-32-26(31)28-21(3)17-22-11-8-7-9-12-22/h7-13,16,18,20-21,24H,14-15,17,19H2,1-6H3/p+1/t21-,24-/m0/s1
InChIKeyOTUPVHBMCWAPSX-URXFXBBRSA-O
MW455.62 g/mol
LogP4.84
Rot. Bonds10

About tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate

tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate (PubChem CID 159984361) has the molecular formula C27H39N2O4+ and a molecular weight of 455.62 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate
PubChem CID159984361
Molecular FormulaC27H39N2O4+
Molecular Weight455.62 g/mol
Exact Mass455.29
IUPAC Nametert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate
SMILESCC(C)[C@H](CCc1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H38N2O4/c1-20(2)24(25(30)33-27(4,5)6)15-14-23-13-10-16-29(18-23)19-32-26(31)28-21(3)17-22-11-8-7-9-12-22/h7-13,16,18,20-21,24H,14-15,17,19H2,1-6H3/p+1/t21-,24-/m0/s1
InChIKeyOTUPVHBMCWAPSX-URXFXBBRSA-O
XLogP4.84
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
propan-2-yl (2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoate
CID 153488806
(2S)-2-[[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-4-carbonyl]amino]propanoic acid;[4-(propan-2-ylcarbamoyl)pyridin-1-ium-1-yl]methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;chloride
CID 158537246
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
tert-butyl N-[1-(4-phenylbutan-2-ylamino)propan-2-yl]carbamate
CID 107247631
tert-butyl N-(3-methyl-1-phenylbutan-2-yl)carbamate
CID 10491812
(2-acetylpyridin-1-ium-1-yl)methyl N-[(2S)-1-phenylpropan-2-yl]carbamate;methyl 1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-2-carboxylate;chloride
CID 158479221
tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
CID 106707409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate (CID 159984361) is tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate is CC(C)[C@H](CCc1ccc[n+](COC(=O)N[C@@H](C)Cc2ccccc2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate?
The InChIKey is OTUPVHBMCWAPSX-URXFXBBRSA-O. The full InChI is InChI=1S/C27H38N2O4/c1-20(2)24(25(30)33-27(4,5)6)15-14-23-13-10-16-29(18-23)19-32-26(31)28-21(3)17-22-11-8-7-9-12-22/h7-13,16,18,20-21,24H,14-15,17,19H2,1-6H3/p+1/t21-,24-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate?
tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate has a molecular weight of 455.62 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-[2-[1-[[(2S)-1-phenylpropan-2-yl]carbamoyloxymethyl]pyridin-1-ium-3-yl]ethyl]butanoate is sourced from PubChem (CID 159984361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).