pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C19H19BrN4O4 — CID 53348038

IUPACpyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1)Oc1cccnc1
InChIInChI=1S/C19H19BrN4O4/c20-17-10-15(28-24-17)12-22-18(25)16(9-13-5-2-1-3-6-13)23-19(26)27-14-7-4-8-21-11-14/h1-8,11,15-16H,9-10,12H2,(H,22,25)(H,23,26)/t15?,16-/m0/s1
InChIKeyOBPIODFSFQWPRP-LYKKTTPLSA-N
MW447.29 g/mol
LogP2.39
Rot. Bonds7

About pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 53348038) has the molecular formula C19H19BrN4O4 and a molecular weight of 447.29 g/mol. Its IUPAC name is pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID53348038
Molecular FormulaC19H19BrN4O4
Molecular Weight447.29 g/mol
Exact Mass446.06
IUPAC Namepyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1)Oc1cccnc1
InChIInChI=1S/C19H19BrN4O4/c20-17-10-15(28-24-17)12-22-18(25)16(9-13-5-2-1-3-6-13)23-19(26)27-14-7-4-8-21-11-14/h1-8,11,15-16H,9-10,12H2,(H,22,25)(H,23,26)/t15?,16-/m0/s1
InChIKeyOBPIODFSFQWPRP-LYKKTTPLSA-N
XLogP2.39
TPSA101.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.29
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 53348038) is pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CC(Br)=NO1)Oc1cccnc1.
What is the InChIKey of pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is OBPIODFSFQWPRP-LYKKTTPLSA-N. The full InChI is InChI=1S/C19H19BrN4O4/c20-17-10-15(28-24-17)12-22-18(25)16(9-13-5-2-1-3-6-13)23-19(26)27-14-7-4-8-21-11-14/h1-8,11,15-16H,9-10,12H2,(H,22,25)(H,23,26)/t15?,16-/m0/s1.
What are the key properties of pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 447.29 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 53348038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).