tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate

C13H19NO3S — CID 165468160

IUPACtert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H19NO3S/c1-8-6-7-10(18-8)11(15)9(2)14-12(16)17-13(3,4)5/h6-7,9H,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeyQHSDNQLRKZOMBD-VIFPVBQESA-N
MW269.37 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 165468160) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate
PubChem CID165468160
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Nametert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)s1
InChIInChI=1S/C13H19NO3S/c1-8-6-7-10(18-8)11(15)9(2)14-12(16)17-13(3,4)5/h6-7,9H,1-5H3,(H,14,16)/t9-/m0/s1
InChIKeyQHSDNQLRKZOMBD-VIFPVBQESA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2S)-1-(5-chlorothiophen-2-yl)-1-oxopropan-2-yl]carbamate
CID 165468162
tert-butyl N-[1-(3-methyl-1,2-thiazol-5-yl)-1-oxopropan-2-yl]carbamate
CID 165464711
tert-butyl N-[4-(5-methylthiophen-2-yl)butan-2-yl]carbamate
CID 83980493
tert-butyl N-[(2S)-1-[methyl-[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95181597
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methylthiophen-2-yl)propanoic acid
CID 78961811
2-hydroxy-1-(5-methylthiophen-2-yl)propan-1-one
CID 103451511
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[(2R)-1-(2-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091076
tert-butyl N-[1-(2-aminophenyl)-1-oxopropan-2-yl]carbamate
CID 73172540
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid
CID 161184560

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate (CID 165468160) is tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate is Cc1ccc(C(=O)[C@H](C)NC(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is QHSDNQLRKZOMBD-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO3S/c1-8-6-7-10(18-8)11(15)9(2)14-12(16)17-13(3,4)5/h6-7,9H,1-5H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 269.37 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(5-methylthiophen-2-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 165468160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).