ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate

C14H21NO2S — CID 59036047

IUPACethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate
SMILESCCOC(=O)[C@@H](CC(C)C)Sc1ccc(N)cc1
InChIInChI=1S/C14H21NO2S/c1-4-17-14(16)13(9-10(2)3)18-12-7-5-11(15)6-8-12/h5-8,10,13H,4,9,15H2,1-3H3/t13-/m1/s1
InChIKeyBISKLMZXTJNTGE-CYBMUJFWSA-N
MW267.39 g/mol
LogP3.34
Rot. Bonds6

About ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate

ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate (PubChem CID 59036047) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate
PubChem CID59036047
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Nameethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate
SMILESCCOC(=O)[C@@H](CC(C)C)Sc1ccc(N)cc1
InChIInChI=1S/C14H21NO2S/c1-4-17-14(16)13(9-10(2)3)18-12-7-5-11(15)6-8-12/h5-8,10,13H,4,9,15H2,1-3H3/t13-/m1/s1
InChIKeyBISKLMZXTJNTGE-CYBMUJFWSA-N
XLogP3.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-((4-aminophenyl)sulfanyl)propanoate
CID 14790237
Methyl 3-[(3-aminophenyl)sulfanyl]propanoate
CID 60877671
Methyl 2-(4-amino-2-fluorophenyl)sulfanylacetate
CID 43303820
3-(4-Amino-3-fluorophenyl)sulfanyloxolan-2-one
CID 79141901
Ethyl 2-(4-aminophenyl)sulfanyl-2,2-difluoroacetate
CID 89563373
Ethyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689421
Butan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689470
Propan-2-yl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
CID 139689619
2-Methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanylbutanoate
CID 139689648
Ethyl 2-(5-amino-2,4-difluorophenyl)sulfanylpentanoate
CID 139689743
Propyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689781
2-Methylpropyl 2-(5-amino-2,4-difluorophenyl)sulfanyl-3-methylbutanoate
CID 139689803

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate?
The IUPAC name of ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate (CID 59036047) is ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate.
What is the SMILES notation for ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate?
The canonical SMILES for ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate is CCOC(=O)[C@@H](CC(C)C)Sc1ccc(N)cc1.
What is the InChIKey of ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate?
The InChIKey is BISKLMZXTJNTGE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-4-17-14(16)13(9-10(2)3)18-12-7-5-11(15)6-8-12/h5-8,10,13H,4,9,15H2,1-3H3/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate?
ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate has a molecular weight of 267.39 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-aminophenyl)sulfanyl-4-methylpentanoate is sourced from PubChem (CID 59036047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).