benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate

C22H23BrN2O4 — CID 59806495

IUPACbenzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)CCC1CC(Br)=NO1)OCc1ccccc1
InChIInChI=1S/C22H23BrN2O4/c23-21-14-18(29-25-21)11-12-20(26)19(13-16-7-3-1-4-8-16)24-22(27)28-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,24,27)/t18?,19-/m0/s1
InChIKeyMVXWPGVULLQFTO-GGYWPGCISA-N
MW459.34 g/mol
LogP4.37
Rot. Bonds9

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

benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate (PubChem CID 59806495) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
PubChem CID59806495
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Namebenzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)CCC1CC(Br)=NO1)OCc1ccccc1
InChIInChI=1S/C22H23BrN2O4/c23-21-14-18(29-25-21)11-12-20(26)19(13-16-7-3-1-4-8-16)24-22(27)28-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,24,27)/t18?,19-/m0/s1
InChIKeyMVXWPGVULLQFTO-GGYWPGCISA-N
XLogP4.37
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18641965
benzyl N-[1-[[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 10390214
(2S)-3-(3-chloro-4,5-dihydro-1,2-oxazol-5-yl)-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 18641979
benzyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 44608977
naphthalen-2-ylmethyl N-[1-[[(5S)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 69244687
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
[(3S)-2-oxo-4-phenyl-3-(phenylmethoxycarbonylamino)butyl] acetate
CID 139854749
benzyl N-[1-[(4-hydroxy-3-oxo-1-phenylbutan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 3364674
benzyl N-(5-methyl-3-oxo-1-phenylhexan-2-yl)carbamate
CID 70447472
N-[(2S)-1-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 54361588
benzyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 159595061
(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 6920101

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate (CID 59806495) is benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)C(=O)CCC1CC(Br)=NO1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate?
The InChIKey is MVXWPGVULLQFTO-GGYWPGCISA-N. The full InChI is InChI=1S/C22H23BrN2O4/c23-21-14-18(29-25-21)11-12-20(26)19(13-16-7-3-1-4-8-16)24-22(27)28-15-17-9-5-2-6-10-17/h1-10,18-19H,11-15H2,(H,24,27)/t18?,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate?
benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate has a molecular weight of 459.34 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)-3-oxo-1-phenylpentan-2-yl]carbamate is sourced from PubChem (CID 59806495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).