tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate

C14H20BrN3O4S — CID 142482231

IUPACtert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Br)sc1C(N)=O
InChIInChI=1S/C14H20BrN3O4S/c1-5-7(18-13(21)22-14(2,3)4)12(20)17-8-6-9(15)23-10(8)11(16)19/h6-7H,5H2,1-4H3,(H2,16,19)(H,17,20)(H,18,21)/t7-/m0/s1
InChIKeyVWSFDQMREDOYMM-ZETCQYMHSA-N
MW406.30 g/mol
LogP2.85
Rot. Bonds5

About tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate (PubChem CID 142482231) has the molecular formula C14H20BrN3O4S and a molecular weight of 406.30 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
PubChem CID142482231
Molecular FormulaC14H20BrN3O4S
Molecular Weight406.30 g/mol
Exact Mass405.04
IUPAC Nametert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Br)sc1C(N)=O
InChIInChI=1S/C14H20BrN3O4S/c1-5-7(18-13(21)22-14(2,3)4)12(20)17-8-6-9(15)23-10(8)11(16)19/h6-7H,5H2,1-4H3,(H2,16,19)(H,17,20)(H,18,21)/t7-/m0/s1
InChIKeyVWSFDQMREDOYMM-ZETCQYMHSA-N
XLogP2.85
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.30
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

[1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamic acid
CID 146371622
tert-butyl N-[1-(2-carbamoylanilino)-1-oxobutan-2-yl]carbamate
CID 123620758
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123748568
5-bromo-3-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]thiophene-2-carboxylic acid;propane
CID 142482224
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]propanoate
CID 86588879
tert-butyl N-[1-(2-benzoyl-4-chloroanilino)-1-oxobutan-2-yl]carbamate
CID 139414140
2-chloro-6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoic acid
CID 123934572
tert-butyl N-[1-amino-3-(5-bromothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 123182448
tert-butyl N-[(2R)-4-amino-1-(2-aminoanilino)-1,4-dioxobutan-2-yl]carbamate
CID 162387350
tert-butyl N-[1-[4-bromo-3-chloro-2-(2,6-difluorobenzoyl)anilino]-1-oxobutan-2-yl]carbamate
CID 166771269
ethyl 3-[(2,5-dibromothiophen-3-yl)sulfonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 164831314
tert-butyl N-[(2S)-1-[4-(3,4-dichlorophenyl)anilino]-1-oxobutan-2-yl]carbamate
CID 155748235

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate (CID 142482231) is tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1cc(Br)sc1C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is VWSFDQMREDOYMM-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H20BrN3O4S/c1-5-7(18-13(21)22-14(2,3)4)12(20)17-8-6-9(15)23-10(8)11(16)19/h6-7H,5H2,1-4H3,(H2,16,19)(H,17,20)(H,18,21)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 406.30 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(5-bromo-2-carbamoylthiophen-3-yl)amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 142482231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).