(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid

C14H19NO2S2 — CID 114189309

IUPAC(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCC1CSc2ccccc21)[C@@H](N)C(=O)O
InChIInChI=1S/C14H19NO2S2/c1-14(2,12(15)13(16)17)19-8-9-7-18-11-6-4-3-5-10(9)11/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)/t9?,12-/m0/s1
InChIKeyMBCNKMYYUAHUGM-ACGXKRRESA-N
MW297.44 g/mol
LogP2.80
Rot. Bonds5

About (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid

(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid (PubChem CID 114189309) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
PubChem CID114189309
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC Name(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCC1CSc2ccccc21)[C@@H](N)C(=O)O
InChIInChI=1S/C14H19NO2S2/c1-14(2,12(15)13(16)17)19-8-9-7-18-11-6-4-3-5-10(9)11/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)/t9?,12-/m0/s1
InChIKeyMBCNKMYYUAHUGM-ACGXKRRESA-N
XLogP2.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-2-methylbutanoic acid
CID 79220900
tert-butyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 83226235
ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 79220875
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
CID 107774776
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
2-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propan-1-amine
CID 79220881
(2R)-2-amino-3-benzylsulfanyl-3-methylbutanoic acid
CID 3246108
1-[4-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)phenyl]ethanone
CID 79226538
3-(2,3-dihydro-1-benzothiophen-3-yl)-2-methyl-1-phenylpropan-1-one
CID 104844996
2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 79214428
2-(2,3-dihydro-1-benzothiophen-3-ylmethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899475
3-(2,3-dihydro-1-benzothiophen-3-ylmethylamino)-2,2-dimethylpropanamide
CID 114167217

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid (CID 114189309) is (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid is CC(C)(SCC1CSc2ccccc21)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid?
The InChIKey is MBCNKMYYUAHUGM-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-14(2,12(15)13(16)17)19-8-9-7-18-11-6-4-3-5-10(9)11/h3-6,9,12H,7-8,15H2,1-2H3,(H,16,17)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid?
(2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid has a molecular weight of 297.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 114189309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).