methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate

C9H10N2O2S — CID 131123203

IUPACmethyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate
SMILESCOC(=O)[C@@](C)(N)c1csc(C#N)c1
InChIInChI=1S/C9H10N2O2S/c1-9(11,8(12)13-2)6-3-7(4-10)14-5-6/h3,5H,11H2,1-2H3/t9-/m0/s1
InChIKeyFIWSWNSZMAVKFT-VIFPVBQESA-N
MW210.26 g/mol
LogP0.97
Rot. Bonds2

About methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate

methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate (PubChem CID 131123203) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate
PubChem CID131123203
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Namemethyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate
SMILESCOC(=O)[C@@](C)(N)c1csc(C#N)c1
InChIInChI=1S/C9H10N2O2S/c1-9(11,8(12)13-2)6-3-7(4-10)14-5-6/h3,5H,11H2,1-2H3/t9-/m0/s1
InChIKeyFIWSWNSZMAVKFT-VIFPVBQESA-N
XLogP0.97
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-cyano-4-(5-cyanothiophen-3-yl)-5-methylhexanoate
CID 71169926
methyl (2R)-2-amino-2-phenylpropanoate;hydrochloride
CID 141027321
methyl (2S)-2-amino-2-(2-oxo-1H-pyridin-4-yl)propanoate
CID 130704995
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
ethyl 4-(5-cyanothiophen-3-yl)but-3-enoate
CID 170795599
methyl (2R)-2-amino-2-naphthalen-2-ylpropanoate
CID 90757177
(2S)-3-(5-cyanothiophen-3-yl)-2-methylpropanoic acid
CID 157309366
methyl (2R)-2-amino-2-(1,3-thiazol-4-yl)propanoate
CID 57171667
methyl (2S)-2-amino-2-(2-bromo-4-pyridinyl)propanoate
CID 131080958
methyl 2-(4-amino-3-cyanophenyl)-2-methylpropanoate
CID 82014655
methyl (2S)-2-amino-2-(4-methyl-2-pyridinyl)propanoate
CID 130689989

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate?
The IUPAC name of methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate (CID 131123203) is methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate is COC(=O)[C@@](C)(N)c1csc(C#N)c1.
What is the InChIKey of methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate?
The InChIKey is FIWSWNSZMAVKFT-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10N2O2S/c1-9(11,8(12)13-2)6-3-7(4-10)14-5-6/h3,5H,11H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate?
methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate has a molecular weight of 210.26 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-2-(5-cyanothiophen-3-yl)propanoate is sourced from PubChem (CID 131123203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).