benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

C23H27N3O5S — CID 56615134

IUPACbenzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCSC1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)ON1
InChIInChI=1S/C23H27N3O5S/c1-2-32-21-13-19(31-26-21)14-24-22(28)20(12-16-8-10-18(27)11-9-16)25-23(29)30-15-17-6-4-3-5-7-17/h3-11,13,19-20,26-27H,2,12,14-15H2,1H3,(H,24,28)(H,25,29)/t19?,20-/m0/s1
InChIKeyOSPLBPDMSAEBNZ-ANYOKISRSA-N
MW457.55 g/mol
LogP2.84
Rot. Bonds10

About benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 56615134) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID56615134
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namebenzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCSC1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)ON1
InChIInChI=1S/C23H27N3O5S/c1-2-32-21-13-19(31-26-21)14-24-22(28)20(12-16-8-10-18(27)11-9-16)25-23(29)30-15-17-6-4-3-5-7-17/h3-11,13,19-20,26-27H,2,12,14-15H2,1H3,(H,24,28)(H,25,29)/t19?,20-/m0/s1
InChIKeyOSPLBPDMSAEBNZ-ANYOKISRSA-N
XLogP2.84
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 56621146
benzyl N-[(2S)-1-[(3-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56620982
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57085430
benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(3-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56618709
benzyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 56614796
benzyl N-[(2S)-1-[(3-bromo-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamate
CID 56628438
(4S)-5-[(3-methoxy-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 56616155
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296
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
benzyl N-[(2S)-1-oxo-3-phenyl-1-[16-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexadecylamino]propan-2-yl]carbamate
CID 71491760
benzyl N-[(2S)-1-oxo-3-phenyl-1-[10-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]decylamino]propan-2-yl]carbamate
CID 99653330
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 56615134) is benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCSC1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)ON1.
What is the InChIKey of benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is OSPLBPDMSAEBNZ-ANYOKISRSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-32-21-13-19(31-26-21)14-24-22(28)20(12-16-8-10-18(27)11-9-16)25-23(29)30-15-17-6-4-3-5-7-17/h3-11,13,19-20,26-27H,2,12,14-15H2,1H3,(H,24,28)(H,25,29)/t19?,20-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 457.55 g/mol, XLogP of 2.84, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 56615134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).