4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid

C13H19NO2S — CID 116938199

IUPAC4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
SMILESCCSc1ccc(C(N)C(C)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-3-17-11-6-4-10(5-7-11)13(14)9(2)8-12(15)16/h4-7,9,13H,3,8,14H2,1-2H3,(H,15,16)
InChIKeyBDMCJVDGAIKVRL-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.91
Rot. Bonds6

About 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid

4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid (PubChem CID 116938199) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
PubChem CID116938199
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid
SMILESCCSc1ccc(C(N)C(C)CC(=O)O)cc1
InChIInChI=1S/C13H19NO2S/c1-3-17-11-6-4-10(5-7-11)13(14)9(2)8-12(15)16/h4-7,9,13H,3,8,14H2,1-2H3,(H,15,16)
InChIKeyBDMCJVDGAIKVRL-UHFFFAOYSA-N
XLogP2.91
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-ethylsulfanylphenyl)-2-methylpropane-1,3-diamine
CID 116933128
2-[amino-(4-ethylsulfanylphenyl)methyl]butanoic acid
CID 116945100
2,3-diamino-3-(4-ethylsulfanylphenyl)propan-1-ol
CID 116942412
methyl 2-[amino-(4-ethylsulfanylphenyl)methyl]butanoate
CID 116946012
amino-(4-ethylsulfanylphenyl)methanol
CID 116939661
(4-ethylsulfanylphenyl)methanediamine
CID 116939199
4-amino-4-(3-chloro-4-fluorophenyl)-3-methylbutanoic acid
CID 116938196
2-(4-ethylsulfanylphenyl)sulfanylpropanoic acid
CID 116852440
3-amino-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 117034739
4-amino-4-(4-methoxy-3-propan-2-ylphenyl)-3-methylbutanoic acid
CID 116938153
3-amino-3-(4-ethylsulfanylphenyl)-N'-methylpropanehydrazide
CID 116849699
2-amino-2-(4-ethylsulfanylphenyl)ethanol
CID 77129802

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid?
The IUPAC name of 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid (CID 116938199) is 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid.
What is the SMILES notation for 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid?
The canonical SMILES for 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid is CCSc1ccc(C(N)C(C)CC(=O)O)cc1.
What is the InChIKey of 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid?
The InChIKey is BDMCJVDGAIKVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-3-17-11-6-4-10(5-7-11)13(14)9(2)8-12(15)16/h4-7,9,13H,3,8,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid?
4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid has a molecular weight of 253.37 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4-ethylsulfanylphenyl)-3-methylbutanoic acid is sourced from PubChem (CID 116938199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).