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

C23H27N3O7S — CID 56620982

IUPACbenzyl N-[(2S)-1-[(3-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCS(=O)(=O)C1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)ON1
InChIInChI=1S/C23H27N3O7S/c1-2-34(30,31)21-13-19(33-26-21)14-24-22(28)20(12-16-8-10-18(27)11-9-16)25-23(29)32-15-17-6-4-3-5-7-17/h3-11,13,19-20,26-27H,2,12,14-15H2,1H3,(H,24,28)(H,25,29)/t19?,20-/m0/s1
InChIKeyFVHRRFWNATYRHO-ANYOKISRSA-N
MW489.55 g/mol
LogP1.53
Rot. Bonds10

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

benzyl N-[(2S)-1-[(3-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (PubChem CID 56620982) has the molecular formula C23H27N3O7S and a molecular weight of 489.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3-ethylsulfonyl-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-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
PubChem CID56620982
Molecular FormulaC23H27N3O7S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Namebenzyl N-[(2S)-1-[(3-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
SMILESCCS(=O)(=O)C1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)ON1
InChIInChI=1S/C23H27N3O7S/c1-2-34(30,31)21-13-19(33-26-21)14-24-22(28)20(12-16-8-10-18(27)11-9-16)25-23(29)32-15-17-6-4-3-5-7-17/h3-11,13,19-20,26-27H,2,12,14-15H2,1H3,(H,24,28)(H,25,29)/t19?,20-/m0/s1
InChIKeyFVHRRFWNATYRHO-ANYOKISRSA-N
XLogP1.53
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
9H-fluoren-9-ylmethyl N-[(2S)-1-[(3-chloro-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57262300
(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
(2S)-3-hydroxy-2-[[(2S)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 6992454

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3-ethylsulfonyl-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-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate (CID 56620982) is benzyl N-[(2S)-1-[(3-ethylsulfonyl-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-ethylsulfonyl-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-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is CCS(=O)(=O)C1=CC(CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)ON1.
What is the InChIKey of benzyl N-[(2S)-1-[(3-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is FVHRRFWNATYRHO-ANYOKISRSA-N. The full InChI is InChI=1S/C23H27N3O7S/c1-2-34(30,31)21-13-19(33-26-21)14-24-22(28)20(12-16-8-10-18(27)11-9-16)25-23(29)32-15-17-6-4-3-5-7-17/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-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 489.55 g/mol, XLogP of 1.53, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3-ethylsulfonyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 56620982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).