tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H29N3O3S — CID 108760293

IUPACtert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccccc1-c1nc(CNC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C25H29N3O3S/c1-17-10-8-9-13-20(17)23-27-19(16-32-23)15-26-22(29)21(14-18-11-6-5-7-12-18)28-24(30)31-25(2,3)4/h5-13,16,21H,14-15H2,1-4H3,(H,26,29)(H,28,30)
InChIKeyUXPCQONBHLGAJR-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.87
Rot. Bonds7

About tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 108760293) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID108760293
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Nametert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCc1ccccc1-c1nc(CNC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C25H29N3O3S/c1-17-10-8-9-13-20(17)23-27-19(16-32-23)15-26-22(29)21(14-18-11-6-5-7-12-18)28-24(30)31-25(2,3)4/h5-13,16,21H,14-15H2,1-4H3,(H,26,29)(H,28,30)
InChIKeyUXPCQONBHLGAJR-UHFFFAOYSA-N
XLogP4.87
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

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-methyl-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 108737460
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
(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
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 108760293) is tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is Cc1ccccc1-c1nc(CNC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is UXPCQONBHLGAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-17-10-8-9-13-20(17)23-27-19(16-32-23)15-26-22(29)21(14-18-11-6-5-7-12-18)28-24(30)31-25(2,3)4/h5-13,16,21H,14-15H2,1-4H3,(H,26,29)(H,28,30).
What are the key properties of tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 451.59 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 108760293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).