ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate

C17H21NO3S — CID 171688850

IUPACethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)Cc1cc2ccccc2s1)C(C)C
InChIInChI=1S/C17H21NO3S/c1-4-21-17(20)16(11(2)3)18-15(19)10-13-9-12-7-5-6-8-14(12)22-13/h5-9,11,16H,4,10H2,1-3H3,(H,18,19)/t16-/m1/s1
InChIKeyVMQOKFLWNHONHK-MRXNPFEDSA-N
MW319.43 g/mol
LogP3.15
Rot. Bonds6

About ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate

ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate (PubChem CID 171688850) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate
PubChem CID171688850
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Nameethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NC(=O)Cc1cc2ccccc2s1)C(C)C
InChIInChI=1S/C17H21NO3S/c1-4-21-17(20)16(11(2)3)18-15(19)10-13-9-12-7-5-6-8-14(12)22-13/h5-9,11,16H,4,10H2,1-3H3,(H,18,19)/t16-/m1/s1
InChIKeyVMQOKFLWNHONHK-MRXNPFEDSA-N
XLogP3.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 15061670
ethyl 2-[[2-(2-ethylphenoxy)acetyl]amino]-3-methylbutanoate
CID 171703945
ethyl (3S)-3-(1-benzothiophen-2-yl)-3-hydroxypropanoate
CID 42631132
ethyl 3-amino-2-(1-benzothiophen-2-ylmethyl)-2-methyl-3-oxopropanoate
CID 59072893
1-benzothiophen-2-ylmethyl N-methylcarbamate
CID 23548760
1-(1-benzothiophen-2-yl)-3-(2-methylphenyl)propan-2-one
CID 146932608
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 7573103
phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 7572911
methyl 2-[[2-(2-hydroxyphenyl)acetyl]amino]-3-methylbutanoate
CID 78993299
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
anisole;ethyl 2-methylpropanoate
CID 177064087

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate (CID 171688850) is ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate is CCOC(=O)[C@H](NC(=O)Cc1cc2ccccc2s1)C(C)C.
What is the InChIKey of ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate?
The InChIKey is VMQOKFLWNHONHK-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-4-21-17(20)16(11(2)3)18-15(19)10-13-9-12-7-5-6-8-14(12)22-13/h5-9,11,16H,4,10H2,1-3H3,(H,18,19)/t16-/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate?
ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate has a molecular weight of 319.43 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-(1-benzothiophen-2-yl)acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 171688850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).