4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid

C17H25NO2S — CID 63033254

IUPAC4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
SMILESCC(C)(C)c1ccc(SCCC(NC2CC2)C(=O)O)cc1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)12-4-8-14(9-5-12)21-11-10-15(16(19)20)18-13-6-7-13/h4-5,8-9,13,15,18H,6-7,10-11H2,1-3H3,(H,19,20)
InChIKeyMGGNTNVDMZCWHO-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.67
Rot. Bonds7

About 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid

4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid (PubChem CID 63033254) has the molecular formula C17H25NO2S and a molecular weight of 307.46 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
PubChem CID63033254
Molecular FormulaC17H25NO2S
Molecular Weight307.46 g/mol
Exact Mass307.16
IUPAC Name4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
SMILESCC(C)(C)c1ccc(SCCC(NC2CC2)C(=O)O)cc1
InChIInChI=1S/C17H25NO2S/c1-17(2,3)12-4-8-14(9-5-12)21-11-10-15(16(19)20)18-13-6-7-13/h4-5,8-9,13,15,18H,6-7,10-11H2,1-3H3,(H,19,20)
InChIKeyMGGNTNVDMZCWHO-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-bromophenyl)sulfanyl-2-(cyclopropylamino)butanoic acid
CID 63035692
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
2-(cyclopropylamino)-4-thiophen-2-ylsulfanylbutanoic acid
CID 63034813
2-(cyclopropylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutanoic acid
CID 65043177
2-(cyclopropylamino)-4-(1H-1,2,4-triazol-5-ylsulfanyl)butanoic acid
CID 63033404
2-(cyclopropylamino)-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanoic acid
CID 63033635
2-(cyclopropylamino)-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanoic acid
CID 63033824
2-(cyclopropylamino)-4-phenylbutanoic acid
CID 62880586
1-tert-butyl-4-[2-(4-tert-butylphenyl)sulfanylethylsulfanyl]benzene
CID 12781251
2-(4-tert-butylphenyl)sulfanyl-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119561580
4-(4-tert-butylphenyl)sulfanylbutanoic acid
CID 20986950
2-(cyclopropylamino)-4-(N-ethylanilino)butanoic acid
CID 63027827

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid (CID 63033254) is 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid is CC(C)(C)c1ccc(SCCC(NC2CC2)C(=O)O)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid?
The InChIKey is MGGNTNVDMZCWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2S/c1-17(2,3)12-4-8-14(9-5-12)21-11-10-15(16(19)20)18-13-6-7-13/h4-5,8-9,13,15,18H,6-7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid?
4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid has a molecular weight of 307.46 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)sulfanyl-2-(cyclopropylamino)butanoic acid is sourced from PubChem (CID 63033254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).