pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

C19H22N2O4 — CID 90470317

IUPACpyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccncc1
InChIInChI=1S/C19H22N2O4/c1-14(2)17(18(22)24-12-16-8-10-20-11-9-16)21-19(23)25-13-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyPYJYEGRNQFUDJL-KRWDZBQOSA-N
MW342.39 g/mol
LogP3.08
Rot. Bonds7

About pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate

pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (PubChem CID 90470317) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namepyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
PubChem CID90470317
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Namepyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccncc1
InChIInChI=1S/C19H22N2O4/c1-14(2)17(18(22)24-12-16-8-10-20-11-9-16)21-19(23)25-13-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1
InChIKeyPYJYEGRNQFUDJL-KRWDZBQOSA-N
XLogP3.08
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 87040217
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
2-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxyethylazanium chloride
CID 129218181
3-methylbut-2-enyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 11484013
phenacyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3882664
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
[2-(dimethylamino)-2-oxoethyl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 9491905
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
CID 86630532
3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368

Frequently Asked Questions

What is the IUPAC name of pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate (CID 90470317) is pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)OCc1ccncc1.
What is the InChIKey of pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is PYJYEGRNQFUDJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-14(2)17(18(22)24-12-16-8-10-20-11-9-16)21-19(23)25-13-15-6-4-3-5-7-15/h3-11,14,17H,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1.
What are the key properties of pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate?
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 342.39 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 90470317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).