tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate

C25H27N3O3 — CID 71490875

IUPACtert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2ccncc2)c1
InChIInChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-22(16-18-8-5-4-6-9-18)23(29)27-21-11-7-10-20(17-21)19-12-14-26-15-13-19/h4-15,17,22H,16H2,1-3H3,(H,27,29)(H,28,30)/t22-/m0/s1
InChIKeyCKMUJXOZLDDEHL-QFIPXVFZSA-N
MW417.51 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate (PubChem CID 71490875) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
PubChem CID71490875
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2ccncc2)c1
InChIInChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-22(16-18-8-5-4-6-9-18)23(29)27-21-11-7-10-20(17-21)19-12-14-26-15-13-19/h4-15,17,22H,16H2,1-3H3,(H,27,29)(H,28,30)/t22-/m0/s1
InChIKeyCKMUJXOZLDDEHL-QFIPXVFZSA-N
XLogP4.82
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(3-bromoanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 31775263
methyl 3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzoate
CID 14855901
tert-butyl N-[(2S)-1-(2-butoxy-5-pyridin-4-ylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 70865482
tert-butyl N-[1-oxo-3-phenyl-1-[[3-(pyridine-4-carbonylamino)phenyl]methylamino]propan-2-yl]carbamate
CID 55978873
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(pyrimidin-2-ylamino)propan-2-yl]carbamate
CID 110677846
tert-butyl N-[(2S)-1-(4-chloroanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 22876187
dimethyl 5-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]benzene-1,3-dicarboxylate
CID 10742445
tert-butyl 2-[[3-(4-fluorophenyl)-1-oxo-1-(3-pyridin-4-ylanilino)propan-2-yl]amino]acetate
CID 67496892
tert-butyl N-[1-oxo-1-(3-phenylanilino)hept-6-en-2-yl]carbamate
CID 42637928
tert-butyl N-[(2S)-1-anilino-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]carbamate
CID 69346672
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(4-propan-2-yloxyanilino)propan-2-yl]carbamate
CID 52877966

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate (CID 71490875) is tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc(-c2ccncc2)c1.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate?
The InChIKey is CKMUJXOZLDDEHL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-25(2,3)31-24(30)28-22(16-18-8-5-4-6-9-18)23(29)27-21-11-7-10-20(17-21)19-12-14-26-15-13-19/h4-15,17,22H,16H2,1-3H3,(H,27,29)(H,28,30)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate has a molecular weight of 417.51 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(3-pyridin-4-ylanilino)propan-2-yl]carbamate is sourced from PubChem (CID 71490875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).