tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate

C22H30N4O5S — CID 66832703

IUPACtert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate
SMILESCN[C@H](C(=O)N(C(=O)OC(C)(C)C)c1cccc(NC(=O)OCc2cncs2)c1)C(C)C
InChIInChI=1S/C22H30N4O5S/c1-14(2)18(23-6)19(27)26(21(29)31-22(3,4)5)16-9-7-8-15(10-16)25-20(28)30-12-17-11-24-13-32-17/h7-11,13-14,18,23H,12H2,1-6H3,(H,25,28)/t18-/m0/s1
InChIKeyWYYBNDJZMPKPON-SFHVURJKSA-N
MW462.57 g/mol
LogP4.40
Rot. Bonds7

About tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate

tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate (PubChem CID 66832703) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate
PubChem CID66832703
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Nametert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate
SMILESCN[C@H](C(=O)N(C(=O)OC(C)(C)C)c1cccc(NC(=O)OCc2cncs2)c1)C(C)C
InChIInChI=1S/C22H30N4O5S/c1-14(2)18(23-6)19(27)26(21(29)31-22(3,4)5)16-9-7-8-15(10-16)25-20(28)30-12-17-11-24-13-32-17/h7-11,13-14,18,23H,12H2,1-6H3,(H,25,28)/t18-/m0/s1
InChIKeyWYYBNDJZMPKPON-SFHVURJKSA-N
XLogP4.40
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate with MolForge

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Related Compounds

1,3-thiazol-5-ylmethyl N-[3-[[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]phenyl]carbamate
CID 66832229
tert-butyl N-[(2S)-1-[[(2S)-4-hydroxy-1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67709329
1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 70992469
tert-butyl N-[(1S)-2-oxo-1-phenyl-2-[3-(1,3-thiazol-5-ylmethylcarbamoyloxy)anilino]ethyl]carbamate
CID 66832263
tert-butyl N-methyl-N-[[2-(1,3-thiazol-5-ylmethylamino)phenyl]methyl]carbamate
CID 103818744
tert-butyl N-[4-[[1,6-diphenyl-5-(1,3-thiazol-5-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxobutyl]-N-methylcarbamate
CID 123198258
benzyl N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 173301676
1,3-thiazol-5-ylmethyl N-ethylcarbamate
CID 123862472
benzyl 3-methyl-2-[methyl-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]butanoate
CID 123212209
benzyl N-[3-[methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]phenyl]carbamate
CID 138515356
4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid
CID 67977409
tert-butyl N-[5-[[3,3-dimethyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 69256917

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate (CID 66832703) is tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate is CN[C@H](C(=O)N(C(=O)OC(C)(C)C)c1cccc(NC(=O)OCc2cncs2)c1)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate?
The InChIKey is WYYBNDJZMPKPON-SFHVURJKSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-14(2)18(23-6)19(27)26(21(29)31-22(3,4)5)16-9-7-8-15(10-16)25-20(28)30-12-17-11-24-13-32-17/h7-11,13-14,18,23H,12H2,1-6H3,(H,25,28)/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate?
tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate has a molecular weight of 462.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-methyl-2-(methylamino)butanoyl]-N-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)phenyl]carbamate is sourced from PubChem (CID 66832703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).