2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid

C16H25NO2S — CID 116694462

IUPAC2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid
SMILESCCNC(CCSCC(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-4-17-16(15(18)19,10-11-20-12-13(2)3)14-8-6-5-7-9-14/h5-9,13,17H,4,10-12H2,1-3H3,(H,18,19)
InChIKeyNJCCXHXQENUYDM-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.36
Rot. Bonds9

About 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid

2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid (PubChem CID 116694462) has the molecular formula C16H25NO2S and a molecular weight of 295.45 g/mol. Its IUPAC name is 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid
PubChem CID116694462
Molecular FormulaC16H25NO2S
Molecular Weight295.45 g/mol
Exact Mass295.16
IUPAC Name2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid
SMILESCCNC(CCSCC(C)C)(C(=O)O)c1ccccc1
InChIInChI=1S/C16H25NO2S/c1-4-17-16(15(18)19,10-11-20-12-13(2)3)14-8-6-5-7-9-14/h5-9,13,17H,4,10-12H2,1-3H3,(H,18,19)
InChIKeyNJCCXHXQENUYDM-UHFFFAOYSA-N
XLogP3.36
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-4-methyl-2-phenylpentanoic acid
CID 43753793
4-(2-methylpropylsulfanyl)-2-phenyl-2-(propylamino)butan-1-ol
CID 116696144
methyl 2-(ethylamino)-4-(1-hydroxypropan-2-ylsulfanyl)-2-phenylbutanoate
CID 116694848
4-cyclopentyloxy-2-(ethylamino)-2-phenylbutanoic acid
CID 116694243
2-(ethylamino)-2-phenyl-4-(2,2,2-trifluoroethoxy)butanoic acid
CID 116694252
2-(3-methylbutylamino)-2-phenylbutanoic acid
CID 114992700
methyl 2-(methylamino)-4-(3-methylbutylsulfanyl)-2-phenylbutanoate
CID 107756352
4-methyl-2-(2-methylpropylamino)-2-phenylpentanoic acid
CID 61002300
2-(ethylamino)-4-[2-methoxyethyl(methyl)amino]-2-phenylbutanoic acid
CID 116693828
3-cyclobutyloxy-2-(ethylamino)-2-phenylpropanoic acid
CID 62140295
2-(ethylamino)-4-(4-methylpyrazol-1-yl)-2-phenylbutanoic acid
CID 116694007
2-(ethylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 106925188

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid?
The IUPAC name of 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid (CID 116694462) is 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid.
What is the SMILES notation for 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid?
The canonical SMILES for 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid is CCNC(CCSCC(C)C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid?
The InChIKey is NJCCXHXQENUYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2S/c1-4-17-16(15(18)19,10-11-20-12-13(2)3)14-8-6-5-7-9-14/h5-9,13,17H,4,10-12H2,1-3H3,(H,18,19).
What are the key properties of 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid?
2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid has a molecular weight of 295.45 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-4-(2-methylpropylsulfanyl)-2-phenylbutanoic acid is sourced from PubChem (CID 116694462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).