ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate

C16H25NO2S — CID 62770373

IUPACethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate
SMILESCCOC(=O)C(C)(N)CCCSCc1ccccc1C
InChIInChI=1S/C16H25NO2S/c1-4-19-15(18)16(3,17)10-7-11-20-12-14-9-6-5-8-13(14)2/h5-6,8-9H,4,7,10-12,17H2,1-3H3
InChIKeyMGDGGPWUFBZQRS-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.29
Rot. Bonds8

About ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate

ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate (PubChem CID 62770373) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate
PubChem CID62770373
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Nameethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate
SMILESCCOC(=O)C(C)(N)CCCSCc1ccccc1C
InChIInChI=1S/C16H25NO2S/c1-4-19-15(18)16(3,17)10-7-11-20-12-14-9-6-5-8-13(14)2/h5-6,8-9H,4,7,10-12,17H2,1-3H3
InChIKeyMGDGGPWUFBZQRS-UHFFFAOYSA-N
XLogP3.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.29
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

methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
CID 62769668
ethyl 5-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 103289693
ethyl 2-amino-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
CID 107756236
ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63920061
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
6-[(2-methylphenyl)methylsulfanyl]hexan-2-amine
CID 64634604
ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate
CID 114234529
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032
ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
CID 63855424
6-[(2-methylphenyl)methylsulfanyl]hexan-3-amine
CID 106808392
ethyl 2-amino-3-(2-chlorophenyl)-2-methylpropanoate
CID 53441221
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate?
The IUPAC name of ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate (CID 62770373) is ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate is CCOC(=O)C(C)(N)CCCSCc1ccccc1C.
What is the InChIKey of ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate?
The InChIKey is MGDGGPWUFBZQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-19-15(18)16(3,17)10-7-11-20-12-14-9-6-5-8-13(14)2/h5-6,8-9H,4,7,10-12,17H2,1-3H3.
What are the key properties of ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate?
ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate has a molecular weight of 295.45 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-5-[(2-methylphenyl)methylsulfanyl]pentanoate is sourced from PubChem (CID 62770373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).