ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate

C12H25NO2S — CID 107756311

IUPACethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
SMILESCCOC(=O)C(C)(N)CCSCCC(C)C
InChIInChI=1S/C12H25NO2S/c1-5-15-11(14)12(4,13)7-9-16-8-6-10(2)3/h10H,5-9,13H2,1-4H3
InChIKeyQYUVFSUPMKEIOX-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.44
Rot. Bonds8

About ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate

ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate (PubChem CID 107756311) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
PubChem CID107756311
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Nameethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
SMILESCCOC(=O)C(C)(N)CCSCCC(C)C
InChIInChI=1S/C12H25NO2S/c1-5-15-11(14)12(4,13)7-9-16-8-6-10(2)3/h10H,5-9,13H2,1-4H3
InChIKeyQYUVFSUPMKEIOX-UHFFFAOYSA-N
XLogP2.44
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.44
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-2-methyl-5-(3-methylbutylsulfanyl)pentanoate
CID 107756236
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142
ethyl 2-amino-4-(3-methoxypropylsulfanyl)-2-methylbutanoate
CID 63855424
ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride
CID 167527614
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
methyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)butanoate
CID 107756143
methyl 2-amino-2-methyl-4-(2-methylbutylsulfanyl)butanoate
CID 107755892
ethyl 3-hydroxy-3,6-dimethylheptanoate
CID 62395041
ethyl 2-amino-2-methyl-4-propylsulfanylpentanoate
CID 64709276
3-methylbutyl 2-amino-2-methylbutanoate
CID 79798258
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
ethyl 2-amino-6-[2-(dimethylamino)-2-oxoethyl]sulfanyl-2-methylhexanoate
CID 114234529

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate?
The IUPAC name of ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate (CID 107756311) is ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate is CCOC(=O)C(C)(N)CCSCCC(C)C.
What is the InChIKey of ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate?
The InChIKey is QYUVFSUPMKEIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-15-11(14)12(4,13)7-9-16-8-6-10(2)3/h10H,5-9,13H2,1-4H3.
What are the key properties of ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate?
ethyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate has a molecular weight of 247.40 g/mol, XLogP of 2.44, 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-4-(3-methylbutylsulfanyl)butanoate is sourced from PubChem (CID 107756311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).