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

C14H17NO3S2 — CID 107774301

IUPAC(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-9(16)15-12(14(17)18)8-19-7-11-6-10-4-2-3-5-13(10)20-11/h2-5,11-12H,6-8H2,1H3,(H,15,16)(H,17,18)/t11?,12-/m0/s1
InChIKeyHZDOMQGEOXOWPL-KIYNQFGBSA-N
MW311.43 g/mol
LogP2.03
Rot. Bonds6

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

(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid (PubChem CID 107774301) 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-2-ylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
PubChem CID107774301
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC Name(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSCC1Cc2ccccc2S1)C(=O)O
InChIInChI=1S/C14H17NO3S2/c1-9(16)15-12(14(17)18)8-19-7-11-6-10-4-2-3-5-13(10)20-11/h2-5,11-12H,6-8H2,1H3,(H,15,16)(H,17,18)/t11?,12-/m0/s1
InChIKeyHZDOMQGEOXOWPL-KIYNQFGBSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)-2-methylpropanoic acid
CID 79212466
2-amino-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid
CID 79223038
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-3-ylmethylsulfanyl)propanoic acid
CID 107774776
N-[4-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)phenyl]acetamide
CID 79212993
2-(2,3-dihydro-1-benzothiophen-2-ylmethylcarbamoylamino)propanoic acid
CID 79212476
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-N-propan-2-ylacetamide
CID 79214054
(2R)-2-acetamido-3-(3,4-dihydro-2H-chromen-4-ylmethylsulfanyl)propanoic acid
CID 107774315
methyl 2-[1-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanylmethyl)cyclopropyl]acetate
CID 107775949
2-(2,3-dihydro-1-benzothiophen-2-ylmethylamino)-2-methylpropanoic acid
CID 79228924
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methyl-3-(methylamino)-3-oxopropanoic acid
CID 114900228
2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362714
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid (CID 107774301) is (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCC1Cc2ccccc2S1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid?
The InChIKey is HZDOMQGEOXOWPL-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-9(16)15-12(14(17)18)8-19-7-11-6-10-4-2-3-5-13(10)20-11/h2-5,11-12H,6-8H2,1H3,(H,15,16)(H,17,18)/t11?,12-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)propanoic acid has a molecular weight of 311.43 g/mol, XLogP of 2.03, 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-2-ylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 107774301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).