methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate

C17H27NO2S — CID 107756352

IUPACmethyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
SMILESCNC(CCSCCC(C)C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-14(2)10-12-21-13-11-17(18-3,16(19)20-4)15-8-6-5-7-9-15/h5-9,14,18H,10-13H2,1-4H3
InChIKeyQBWILPHMEHVOAO-UHFFFAOYSA-N
MW309.47 g/mol
LogP3.44
Rot. Bonds9

About methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate

methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate (PubChem CID 107756352) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
PubChem CID107756352
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Namemethyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
SMILESCNC(CCSCCC(C)C)(C(=O)OC)c1ccccc1
InChIInChI=1S/C17H27NO2S/c1-14(2)10-12-21-13-11-17(18-3,16(19)20-4)15-8-6-5-7-9-15/h5-9,14,18H,10-13H2,1-4H3
InChIKeyQBWILPHMEHVOAO-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 53.44
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

methyl 4-(4-hydroxybutan-2-ylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694773
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
ethyl 4-(2-hydroxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoate
CID 116694506
2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutan-1-ol
CID 107764880
methyl 2-(methylamino)-4-(3-methylbutan-2-yloxy)-2-phenylbutanoate
CID 116694411
methyl 2-methyl-2-(methylamino)-4-(3-methylbutylsulfanyl)butanoate
CID 107756180
methyl 2-(methylamino)-4-pentan-2-yloxy-2-phenylbutanoate
CID 102984075
2-(methylamino)-4-(4-methylpentoxy)-2-phenylbutanoic acid
CID 116694125
ethyl 2-(methylamino)-2-phenyl-4-propan-2-ylsulfanylbutanoate
CID 116694659
methyl 2-(methylamino)-3-(2-methylpentoxy)-2-phenylpropanoate
CID 103284850
methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate
CID 116694848
methyl 2-amino-2-methyl-4-(3-methylbutylsulfanyl)butanoate
CID 107756142

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate?
The IUPAC name of methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate (CID 107756352) is methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate?
The canonical SMILES for methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate is CNC(CCSCCC(C)C)(C(=O)OC)c1ccccc1.
What is the InChIKey of methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate?
The InChIKey is QBWILPHMEHVOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-14(2)10-12-21-13-11-17(18-3,16(19)20-4)15-8-6-5-7-9-15/h5-9,14,18H,10-13H2,1-4H3.
What are the key properties of methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate?
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate has a molecular weight of 309.47 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate is sourced from PubChem (CID 107756352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).