methyl 2-(2-phenylsulfanylethylamino)propanoate

C12H17NO2S — CID 20791940

IUPACmethyl 2-(2-phenylsulfanylethylamino)propanoate
SMILESCOC(=O)C(C)NCCSc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-10(12(14)15-2)13-8-9-16-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyQRBHKBOLSMPXDF-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.93
Rot. Bonds6

About methyl 2-(2-phenylsulfanylethylamino)propanoate

methyl 2-(2-phenylsulfanylethylamino)propanoate (PubChem CID 20791940) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl 2-(2-phenylsulfanylethylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-phenylsulfanylethylamino)propanoate
PubChem CID20791940
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl 2-(2-phenylsulfanylethylamino)propanoate
SMILESCOC(=O)C(C)NCCSc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-10(12(14)15-2)13-8-9-16-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKeyQRBHKBOLSMPXDF-UHFFFAOYSA-N
XLogP1.93
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.93
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

2-methyl-3-(2-phenylsulfanylethylamino)butanoic acid
CID 79390894
methyl 2-(4-phenylsulfanylbutanoylamino)propanoate
CID 60638193
N-(ethylcarbamoyl)-2-(2-phenylsulfanylethylamino)propanamide
CID 60673400
(2S)-2-N-(2-phenylsulfanylethyl)propane-1,2-diamine
CID 104867871
(2S)-2-amino-N-(2-phenylsulfanylethyl)propanamide;hydrochloride
CID 119272241
1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336
methyl 3-phenylsulfanyl-2-(phenylsulfanylmethyl)propanoate
CID 13347330
(2S)-3-methyl-2-(2-phenylsulfanylethylamino)butan-1-ol
CID 79249697
(1S)-1-(4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81370951
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
2-amino-4-methyl-N-(2-phenylsulfanylethyl)pentanamide
CID 54881057
(2R)-2-phenoxy-N-(2-phenylsulfanylethyl)propanamide
CID 31790666

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-phenylsulfanylethylamino)propanoate?
The IUPAC name of methyl 2-(2-phenylsulfanylethylamino)propanoate (CID 20791940) is methyl 2-(2-phenylsulfanylethylamino)propanoate.
What is the SMILES notation for methyl 2-(2-phenylsulfanylethylamino)propanoate?
The canonical SMILES for methyl 2-(2-phenylsulfanylethylamino)propanoate is COC(=O)C(C)NCCSc1ccccc1.
What is the InChIKey of methyl 2-(2-phenylsulfanylethylamino)propanoate?
The InChIKey is QRBHKBOLSMPXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-10(12(14)15-2)13-8-9-16-11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3.
What are the key properties of methyl 2-(2-phenylsulfanylethylamino)propanoate?
methyl 2-(2-phenylsulfanylethylamino)propanoate has a molecular weight of 239.34 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-phenylsulfanylethylamino)propanoate is sourced from PubChem (CID 20791940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).