tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate

C22H33N3O6S — CID 142191411

IUPACtert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate
SMILESCCC(C)CS(=O)CC(NC(=O)OC(C)(C)C)C(=O)NCC(O)c1nc2ccccc2o1
InChIInChI=1S/C22H33N3O6S/c1-6-14(2)12-32(29)13-16(25-21(28)31-22(3,4)5)19(27)23-11-17(26)20-24-15-9-7-8-10-18(15)30-20/h7-10,14,16-17,26H,6,11-13H2,1-5H3,(H,23,27)(H,25,28)
InChIKeyYMFZDICEIFKXSF-UHFFFAOYSA-N
MW467.59 g/mol
LogP2.67
Rot. Bonds10

About tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate (PubChem CID 142191411) has the molecular formula C22H33N3O6S and a molecular weight of 467.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate
PubChem CID142191411
Molecular FormulaC22H33N3O6S
Molecular Weight467.59 g/mol
Exact Mass467.21
IUPAC Nametert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate
SMILESCCC(C)CS(=O)CC(NC(=O)OC(C)(C)C)C(=O)NCC(O)c1nc2ccccc2o1
InChIInChI=1S/C22H33N3O6S/c1-6-14(2)12-32(29)13-16(25-21(28)31-22(3,4)5)19(27)23-11-17(26)20-24-15-9-7-8-10-18(15)30-20/h7-10,14,16-17,26H,6,11-13H2,1-5H3,(H,23,27)(H,25,28)
InChIKeyYMFZDICEIFKXSF-UHFFFAOYSA-N
XLogP2.67
TPSA130.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamate
CID 129383705
[(1S)-1-(1,3-benzoxazol-2-yl)ethyl] (2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 99793916
tert-butyl N-[(6S)-7-(1,3-benzoxazol-2-yl)-7-hydroxy-6-methylheptyl]carbamate
CID 143584796
tert-butyl N-[4-[(2S)-2-amino-3-(1,3-benzoxazol-2-yl)-3-hydroxypropyl]phenyl]carbamate
CID 58473861
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2,2-dimethylbutanamide
CID 110278975
tert-butyl N-[1-[(1-hydroxy-2-oxo-5-phenylpentan-3-yl)amino]-3-(2-methylbutylamino)-1,3-dioxopropan-2-yl]carbamate
CID 70001773
benzyl N-[(E,2S)-1-(1,3-benzoxazol-2-yl)-1-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]hept-4-en-2-yl]carbamate
CID 59013295
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-ethylhexanamide
CID 110278925
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
tert-butyl N-[1-(2,2-dimethoxyethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 86207838
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate (CID 142191411) is tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate is CCC(C)CS(=O)CC(NC(=O)OC(C)(C)C)C(=O)NCC(O)c1nc2ccccc2o1.
What is the InChIKey of tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate?
The InChIKey is YMFZDICEIFKXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O6S/c1-6-14(2)12-32(29)13-16(25-21(28)31-22(3,4)5)19(27)23-11-17(26)20-24-15-9-7-8-10-18(15)30-20/h7-10,14,16-17,26H,6,11-13H2,1-5H3,(H,23,27)(H,25,28).
What are the key properties of tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate has a molecular weight of 467.59 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(1,3-benzoxazol-2-yl)-2-hydroxyethyl]amino]-3-(2-methylbutylsulfinyl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 142191411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).