ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate

C17H25NO2S — CID 63920061

IUPACethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1C)(NC)C1CC1
InChIInChI=1S/C17H25NO2S/c1-4-20-16(19)17(18-3,15-9-10-15)12-21-11-14-8-6-5-7-13(14)2/h5-8,15,18H,4,9-12H2,1-3H3
InChIKeyPLGMJINYNGIKSM-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.16
Rot. Bonds8

About ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate

ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate (PubChem CID 63920061) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
PubChem CID63920061
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Nameethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
SMILESCCOC(=O)C(CSCc1ccccc1C)(NC)C1CC1
InChIInChI=1S/C17H25NO2S/c1-4-20-16(19)17(18-3,15-9-10-15)12-21-11-14-8-6-5-7-13(14)2/h5-8,15,18H,4,9-12H2,1-3H3
InChIKeyPLGMJINYNGIKSM-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885
2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 63919667
ethyl 2-cyclopropyl-3-(3-hydroxypropylsulfanyl)-2-(methylamino)propanoate
CID 66128328
ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
CID 63917859
ethyl 2-cyclopropyl-3-(2,3-dimethylphenoxy)-2-(methylamino)propanoate
CID 63920579
2-cyclopropyl-2-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 64807979
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate
CID 62770373
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
ethyl 2-cyclopropyl-3-(1H-imidazol-2-ylsulfanyl)-2-(methylamino)propanoate
CID 107781833
methyl 2-cyclopropyl-3-ethylsulfanyl-2-(methylamino)propanoate
CID 63915905
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate (CID 63920061) is ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate is CCOC(=O)C(CSCc1ccccc1C)(NC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate?
The InChIKey is PLGMJINYNGIKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-4-20-16(19)17(18-3,15-9-10-15)12-21-11-14-8-6-5-7-13(14)2/h5-8,15,18H,4,9-12H2,1-3H3.
What are the key properties of ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate?
ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate has a molecular weight of 307.46 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 63920061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).