(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid

C14H17NO3S2 — CID 107774776

IUPAC(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCC1CSc2ccccc21)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-9(16)15-12(14(17)18)8-19-6-10-7-20-13-5-3-2-4-11(10)13/h2-5,10,12H,6-8H2,1H3,(H,15,16)(H,17,18)/t10?,12-/m0/s1
InChIKeyFLVMLHBEXZXUBY-KFJBMODSSA-N
MW311.43 g/mol
LogP2.20
Rot. Bonds6

About (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid (PubChem CID 107774776) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
PubChem CID107774776
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCC1CSc2ccccc21)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-9(16)15-12(14(17)18)8-19-6-10-7-20-13-5-3-2-4-11(10)13/h2-5,10,12H,6-8H2,1H3,(H,15,16)(H,17,18)/t10?,12-/m0/s1
InChIKeyFLVMLHBEXZXUBY-KFJBMODSSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid (CID 107774776) is (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCC1CSc2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid?
The InChIKey is FLVMLHBEXZXUBY-KFJBMODSSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-9(16)15-12(14(17)18)8-19-6-10-7-20-13-5-3-2-4-11(10)13/h2-5,10,12H,6-8H2,1H3,(H,15,16)(H,17,18)/t10?,12-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid has a molecular weight of 311.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 107774776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).