(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid

C12H14ClNO3S — CID 66362521

IUPAC(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C12H14ClNO3S/c13-8-1-2-11-7(3-8)4-9(17-11)5-18-6-10(14)12(15)16/h1-3,9-10H,4-6,14H2,(H,15,16)/t9?,10-/m0/s1
InChIKeyHARAPLWYHAEUIF-AXDSSHIGSA-N
MW287.77 g/mol
LogP1.79
Rot. Bonds5

About (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid

(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid (PubChem CID 66362521) has the molecular formula C12H14ClNO3S and a molecular weight of 287.77 g/mol. Its IUPAC name is (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
PubChem CID66362521
Molecular FormulaC12H14ClNO3S
Molecular Weight287.77 g/mol
Exact Mass287.04
IUPAC Name(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
SMILESN[C@@H](CSCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C12H14ClNO3S/c13-8-1-2-11-7(3-8)4-9(17-11)5-18-6-10(14)12(15)16/h1-3,9-10H,4-6,14H2,(H,15,16)/t9?,10-/m0/s1
InChIKeyHARAPLWYHAEUIF-AXDSSHIGSA-N
XLogP1.79
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propan-2-amine
CID 66362147
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propane-1,2-diol
CID 79682199
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]benzoic acid
CID 66361709
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 40566108
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]-2-methylpropanoic acid
CID 66364862
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104876369
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]butan-2-ol
CID 107771287
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 66360415
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
2-acetamido-3-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid
CID 66362714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid (CID 66362521) is (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid is N[C@@H](CSCC1Cc2cc(Cl)ccc2O1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
The InChIKey is HARAPLWYHAEUIF-AXDSSHIGSA-N. The full InChI is InChI=1S/C12H14ClNO3S/c13-8-1-2-11-7(3-8)4-9(17-11)5-18-6-10(14)12(15)16/h1-3,9-10H,4-6,14H2,(H,15,16)/t9?,10-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid has a molecular weight of 287.77 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 66362521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).