tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C20H28N4O5S2 — CID 146331388

IUPACtert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1nc(-c2nc(C(N)=O)cs2)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N4O5S2/c1-19(2,3)28-17(26)11(24-18(27)29-20(4,5)6)7-8-14-22-13(10-30-14)16-23-12(9-31-16)15(21)25/h9-11H,7-8H2,1-6H3,(H2,21,25)(H,24,27)/t11-/m0/s1
InChIKeyGAKCVTMIDYJNLH-NSHDSACASA-N
MW468.60 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 146331388) has the molecular formula C20H28N4O5S2 and a molecular weight of 468.60 g/mol. Its IUPAC name is tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID146331388
Molecular FormulaC20H28N4O5S2
Molecular Weight468.60 g/mol
Exact Mass468.15
IUPAC Nametert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCc1nc(-c2nc(C(N)=O)cs2)cs1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N4O5S2/c1-19(2,3)28-17(26)11(24-18(27)29-20(4,5)6)7-8-14-22-13(10-30-14)16-23-12(9-31-16)15(21)25/h9-11H,7-8H2,1-6H3,(H2,21,25)(H,24,27)/t11-/m0/s1
InChIKeyGAKCVTMIDYJNLH-NSHDSACASA-N
XLogP3.53
TPSA133.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 24895318
2-[6-[2-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazol-4-yl]-3-pyridinyl]-1,3-thiazole-4-carboxylic acid
CID 146313590
tert-butyl (2S)-3-[4-(4-carbamoyl-5-methyl-1,3-oxazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 153321511
cyanomethyl (2S)-3-[4-[4-[4-(4-cyano-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 150332644
tert-butyl (2S)-4-(2-aminopyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102115121
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl carbamate;2-thia-5-azabicyclo[2.1.0]penta-1(5),3-diene
CID 174652955
tert-butyl (2S)-3-(2-cyano-1,3-thiazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 151576129
3-[[2-[2-[2-[[2-[[(2R,3R,4R)-3-hydroxy-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium iodide
CID 10078911
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carboxylic acid
CID 19020701
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-propan-2-yl-1,3-thiazol-4-yl)butanoic acid
CID 174645476
tert-butyl N-[(2S)-4-[5-[[4-[4-(methylcarbamoyl)-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]methyl]-3,6-dioxospiro[2H-pyrrolo[3,4-c]pyridine-1,1'-cyclopropane]-4-yl]butan-2-yl]carbamate
CID 137452547

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 146331388) is tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)N[C@@H](CCc1nc(-c2nc(C(N)=O)cs2)cs1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is GAKCVTMIDYJNLH-NSHDSACASA-N. The full InChI is InChI=1S/C20H28N4O5S2/c1-19(2,3)28-17(26)11(24-18(27)29-20(4,5)6)7-8-14-22-13(10-30-14)16-23-12(9-31-16)15(21)25/h9-11H,7-8H2,1-6H3,(H2,21,25)(H,24,27)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 468.60 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[4-(4-carbamoyl-1,3-thiazol-2-yl)-1,3-thiazol-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 146331388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).