tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate

C16H27N3O4S — CID 97184367

IUPACtert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
SMILESCc1nc([C@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C16H27N3O4S/c1-10-18-12(9-24-10)11(19-14(21)23-16(5,6)7)8-17-13(20)22-15(2,3)4/h9,11H,8H2,1-7H3,(H,17,20)(H,19,21)/t11-/m0/s1
InChIKeyHBVKRUCASZMYMC-NSHDSACASA-N
MW357.48 g/mol
LogP3.54
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate

tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate (PubChem CID 97184367) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
PubChem CID97184367
Molecular FormulaC16H27N3O4S
Molecular Weight357.48 g/mol
Exact Mass357.17
IUPAC Nametert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
SMILESCc1nc([C@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs1
InChIInChI=1S/C16H27N3O4S/c1-10-18-12(9-24-10)11(19-14(21)23-16(5,6)7)8-17-13(20)22-15(2,3)4/h9,11H,8H2,1-7H3,(H,17,20)(H,19,21)/t11-/m0/s1
InChIKeyHBVKRUCASZMYMC-NSHDSACASA-N
XLogP3.54
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1R)-2-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate
CID 125181056
tert-butyl N-[4-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]butan-2-yl]carbamate
CID 103901675
tert-butyl N-[4-[1-(2-methyl-1,3-thiazol-4-yl)ethylamino]phenyl]carbamate
CID 103936100
tert-butyl N-[3-(2-methyl-1,3-thiazol-4-yl)-3-oxopropyl]carbamate
CID 165465018
tert-butyl N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]-1-phenylethyl]carbamate;hydroiodide
CID 109424981
tert-butyl N-[[4-(dihydroxymethyl)-1,3-thiazol-2-yl]methyl]carbamate
CID 146639722
tert-butyl N-[3-hydroxy-1-[(2-methyl-1,3-thiazol-4-yl)amino]-1-oxopropan-2-yl]carbamate
CID 174292799
(3S)-3-(2-methyl-1,3-thiazol-4-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 104863011
[4-[2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate
CID 23378357
[4-[(2S)-2-(2-acetamido-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl] tert-butyl carbonate
CID 59909992
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-methyl-1,3-thiazol-2-yl)methoxycarbonylamino]propanoate
CID 59166660
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate (CID 97184367) is tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate is Cc1nc([C@H](CNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cs1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate?
The InChIKey is HBVKRUCASZMYMC-NSHDSACASA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-10-18-12(9-24-10)11(19-14(21)23-16(5,6)7)8-17-13(20)22-15(2,3)4/h9,11H,8H2,1-7H3,(H,17,20)(H,19,21)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate?
tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate has a molecular weight of 357.48 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamate is sourced from PubChem (CID 97184367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).