1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H19NO4S — CID 91015241

IUPAC1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2ccccc2s1
InChIInChI=1S/C16H19NO4S/c1-10(17-15(19)21-16(2,3)4)14(18)20-13-9-11-7-5-6-8-12(11)22-13/h5-10H,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeySFIVRAKPVGDKRL-JTQLQIEISA-N
MW321.40 g/mol
LogP3.72
Rot. Bonds3

About 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 91015241) has the molecular formula C16H19NO4S and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID91015241
Molecular FormulaC16H19NO4S
Molecular Weight321.40 g/mol
Exact Mass321.10
IUPAC Name1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2ccccc2s1
InChIInChI=1S/C16H19NO4S/c1-10(17-15(19)21-16(2,3)4)14(18)20-13-9-11-7-5-6-8-12(11)22-13/h5-10H,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeySFIVRAKPVGDKRL-JTQLQIEISA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

thiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56997717
naphthalen-1-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 91282149
propan-2-yl 3-(1-benzothiophen-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 77397308
[2,6-di(propan-2-yl)phenyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 130300874
[(1S)-1-anthracen-9-yl-2-ethoxy-2-oxoethyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 101045686
tert-butyl N-[2-[1-(1-benzothiophen-2-yl)ethylamino]cyclopropyl]carbamate
CID 107238045
(2,4,5-trichlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 13055275
(4-carbamoylphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102072735
tert-butyl N-[2-(1-benzothiophen-2-yl)-2-oxoethyl]carbamate
CID 21064726
tert-butyl N-[3-(1-benzothiophen-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832259
S-phenyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
CID 58517097
(5-amino-2-methoxyphenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 146315153

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 91015241) is 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SFIVRAKPVGDKRL-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19NO4S/c1-10(17-15(19)21-16(2,3)4)14(18)20-13-9-11-7-5-6-8-12(11)22-13/h5-10H,1-4H3,(H,17,19)/t10-/m0/s1.
What are the key properties of 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 321.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 91015241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).