tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C20H29N3O4S — CID 56621146

IUPACtert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCSC1=CC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ON1
InChIInChI=1S/C20H29N3O4S/c1-5-28-17-12-15(27-23-17)13-21-18(24)16(11-14-9-7-6-8-10-14)22-19(25)26-20(2,3)4/h6-10,12,15-16,23H,5,11,13H2,1-4H3,(H,21,24)(H,22,25)/t15?,16-/m0/s1
InChIKeyAXKOXPQYYQOEOJ-LYKKTTPLSA-N
MW407.54 g/mol
LogP2.74
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 56621146) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID56621146
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nametert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCSC1=CC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ON1
InChIInChI=1S/C20H29N3O4S/c1-5-28-17-12-15(27-23-17)13-21-18(24)16(11-14-9-7-6-8-10-14)22-19(25)26-20(2,3)4/h6-10,12,15-16,23H,5,11,13H2,1-4H3,(H,21,24)(H,22,25)/t15?,16-/m0/s1
InChIKeyAXKOXPQYYQOEOJ-LYKKTTPLSA-N
XLogP2.74
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
tert-butyl N-[1-(cyanomethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 546148
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetate
CID 7014898
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(2,2,2-trifluoroethylamino)propan-2-yl]carbamate
CID 51108543
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hex-3-enyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102207573
tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCSC1=CC(CNC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)ON1.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is AXKOXPQYYQOEOJ-LYKKTTPLSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-5-28-17-12-15(27-23-17)13-21-18(24)16(11-14-9-7-6-8-10-14)22-19(25)26-20(2,3)4/h6-10,12,15-16,23H,5,11,13H2,1-4H3,(H,21,24)(H,22,25)/t15?,16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 407.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3-ethylsulfanyl-2,5-dihydro-1,2-oxazol-5-yl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 56621146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).