methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate

C12H13NO4S — CID 22855677

IUPACmethyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
SMILESCOC(=O)[C@@H](N)CC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H13NO4S/c1-17-12(14)10(13)6-8-7-18(15,16)11-5-3-2-4-9(8)11/h2-5,7,10H,6,13H2,1H3/t10-/m0/s1
InChIKeyNEDSKQYWDOYQNB-JTQLQIEISA-N
MW267.31 g/mol
LogP0.71
Rot. Bonds3

About methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate

methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate (PubChem CID 22855677) has the molecular formula C12H13NO4S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
PubChem CID22855677
Molecular FormulaC12H13NO4S
Molecular Weight267.31 g/mol
Exact Mass267.06
IUPAC Namemethyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate
SMILESCOC(=O)[C@@H](N)CC1=CS(=O)(=O)c2ccccc21
InChIInChI=1S/C12H13NO4S/c1-17-12(14)10(13)6-8-7-18(15,16)11-5-3-2-4-9(8)11/h2-5,7,10H,6,13H2,1H3/t10-/m0/s1
InChIKeyNEDSKQYWDOYQNB-JTQLQIEISA-N
XLogP0.71
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-2-amino-3-(3H-inden-1-yl)propanoate
CID 58249638
methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
CID 90931571
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
3-(propan-2-yloxymethyl)-1-benzothiophene 1,1-dioxide
CID 117170693
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
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CID 20706036
2-amino-2-(1,1-dioxo-1-benzothiophen-3-yl)acetic acid
CID 84701175
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate (CID 22855677) is methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate is COC(=O)[C@@H](N)CC1=CS(=O)(=O)c2ccccc21.
What is the InChIKey of methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate?
The InChIKey is NEDSKQYWDOYQNB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H13NO4S/c1-17-12(14)10(13)6-8-7-18(15,16)11-5-3-2-4-9(8)11/h2-5,7,10H,6,13H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate?
methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate has a molecular weight of 267.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(1,1-dioxo-1-benzothiophen-3-yl)propanoate is sourced from PubChem (CID 22855677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).