ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate

C13H17Cl2NO2S — CID 65317915

IUPACethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-2-18-13(17)12(16)5-6-19-8-9-7-10(14)3-4-11(9)15/h3-4,7,12H,2,5-6,8,16H2,1H3
InChIKeyYBUGXSMMCNKTGK-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.51
Rot. Bonds7

About ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate

ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate (PubChem CID 65317915) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
PubChem CID65317915
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Nameethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate
SMILESCCOC(=O)C(N)CCSCc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO2S/c1-2-18-13(17)12(16)5-6-19-8-9-7-10(14)3-4-11(9)15/h3-4,7,12H,2,5-6,8,16H2,1H3
InChIKeyYBUGXSMMCNKTGK-UHFFFAOYSA-N
XLogP3.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-[(3-methylphenyl)methylsulfanyl]butanoate
CID 63035647
ethyl 2-amino-3-[(5-chloro-2-nitrophenyl)methylsulfanyl]propanoate
CID 79580051
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905
ethyl 2-amino-4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]butanoate
CID 79764867
3-amino-1-(2,5-dichlorophenyl)pentan-2-one
CID 116584058
ethyl 2-[(2,4-dichlorophenyl)methylsulfanyl]acetate
CID 5128433
(2S)-4-(2,5-dichlorophenyl)butan-2-amine
CID 95375914
ethyl 2-(2,5-dichlorophenyl)sulfanylpentanoate
CID 83038841
4-amino-1-(2,5-dichlorophenyl)heptan-2-one
CID 116607917
ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate
CID 102666759
methyl 2-amino-4-[(3-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 102856056
ethyl 2-amino-4-[(5-bromo-2-pyridinyl)methylsulfanyl]butanoate
CID 104797590

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate?
The IUPAC name of ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate (CID 65317915) is ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate.
What is the SMILES notation for ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate?
The canonical SMILES for ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate is CCOC(=O)C(N)CCSCc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate?
The InChIKey is YBUGXSMMCNKTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-2-18-13(17)12(16)5-6-19-8-9-7-10(14)3-4-11(9)15/h3-4,7,12H,2,5-6,8,16H2,1H3.
What are the key properties of ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate?
ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate has a molecular weight of 322.26 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(2,5-dichlorophenyl)methylsulfanyl]butanoate is sourced from PubChem (CID 65317915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).