(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid

C11H13Cl2NO2S — CID 83194055

IUPAC(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
SMILESC[C@@H](NCCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2NO2S/c1-7(11(15)16)14-4-5-17-10-6-8(12)2-3-9(10)13/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)/t7-/m1/s1
InChIKeyFDQLSMGWRIRGBP-SSDOTTSWSA-N
MW294.20 g/mol
LogP3.15
Rot. Bonds6

About (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid

(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid (PubChem CID 83194055) has the molecular formula C11H13Cl2NO2S and a molecular weight of 294.20 g/mol. Its IUPAC name is (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
PubChem CID83194055
Molecular FormulaC11H13Cl2NO2S
Molecular Weight294.20 g/mol
Exact Mass293.00
IUPAC Name(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid
SMILESC[C@@H](NCCSc1cc(Cl)ccc1Cl)C(=O)O
InChIInChI=1S/C11H13Cl2NO2S/c1-7(11(15)16)14-4-5-17-10-6-8(12)2-3-9(10)13/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)/t7-/m1/s1
InChIKeyFDQLSMGWRIRGBP-SSDOTTSWSA-N
XLogP3.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylbutanoic acid
CID 43468457
(2S,3S)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]-3-methylpentanoic acid
CID 122099941
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-3-methylbutan-2-amine
CID 55026719
3-[2-(2,5-dichlorophenyl)sulfanylethylsulfanyl]-2-methylpropanoic acid
CID 64915120
4-(2,5-dichlorophenyl)sulfanyl-2-(methylamino)butanoic acid
CID 63033407
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(furan-2-yl)ethanamine
CID 22327625
3-[2-(2,5-dichlorophenyl)sulfanylethyl-propan-2-ylamino]propanoic acid
CID 60833765
4-(2,5-dichlorophenyl)sulfanyl-2-(propylamino)butan-1-ol
CID 64805734
4-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)butanoic acid
CID 63467093
2-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]-4-methylpentanoic acid
CID 43238522
2-acetamido-3-(2,5-dichlorophenyl)sulfanylpropanoic acid
CID 64583085
N-[2-(2,5-dichlorophenyl)sulfanylethyl]-1-(3-fluoro-4-methoxyphenyl)ethanamine
CID 22327662

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid?
The IUPAC name of (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid (CID 83194055) is (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid?
The canonical SMILES for (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid is C[C@@H](NCCSc1cc(Cl)ccc1Cl)C(=O)O.
What is the InChIKey of (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid?
The InChIKey is FDQLSMGWRIRGBP-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H13Cl2NO2S/c1-7(11(15)16)14-4-5-17-10-6-8(12)2-3-9(10)13/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)/t7-/m1/s1.
What are the key properties of (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid?
(2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid has a molecular weight of 294.20 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(2,5-dichlorophenyl)sulfanylethylamino]propanoic acid is sourced from PubChem (CID 83194055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).