4-amino-4-methylsulfanyl-4-phenylbutanoic acid

C11H15NO2S — CID 70122128

IUPAC4-amino-4-methylsulfanyl-4-phenylbutanoic acid
SMILESCSC(N)(CCC(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO2S/c1-15-11(12,8-7-10(13)14)9-5-3-2-4-6-9/h2-6H,7-8,12H2,1H3,(H,13,14)
InChIKeyQIVQNHHTWGZTLA-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.03
Rot. Bonds5

About 4-amino-4-methylsulfanyl-4-phenylbutanoic acid

4-amino-4-methylsulfanyl-4-phenylbutanoic acid (PubChem CID 70122128) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 4-amino-4-methylsulfanyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-methylsulfanyl-4-phenylbutanoic acid
PubChem CID70122128
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name4-amino-4-methylsulfanyl-4-phenylbutanoic acid
SMILESCSC(N)(CCC(=O)O)c1ccccc1
InChIInChI=1S/C11H15NO2S/c1-15-11(12,8-7-10(13)14)9-5-3-2-4-6-9/h2-6H,7-8,12H2,1H3,(H,13,14)
InChIKeyQIVQNHHTWGZTLA-UHFFFAOYSA-N
XLogP2.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-amino-2-tritylpentanedioic acid
CID 176719720
3,3-diphenylhexanedioic acid
CID 10469968
4-amino-4-methylpentanoic acid
CID 158438218
3-amino-3-fluoro-3-phenylpropanoic acid
CID 70119965
2-butyl-2-phenylpentanedioic acid
CID 67892428
6-amino-5-methyl-5-phenylhexanoic acid
CID 146308084
(2R)-2-amino-2-benzylsulfanylpentanedioic acid
CID 57316148
4-[[benzyl(hydroxy)phosphoryl]amino]-4-phenylhexanoic acid
CID 57180154
octadecanoic acid;2-phenylpropan-2-amine;hydrochloride
CID 175449619
4-cyano-4-phenylheptanoic acid
CID 13260830
4-[amino(diphenyl)methoxy]butanoic acid
CID 23216391
diethyl 2-methylsulfanyl-2-phenylpropanedioate
CID 10517021

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylsulfanyl-4-phenylbutanoic acid?
The IUPAC name of 4-amino-4-methylsulfanyl-4-phenylbutanoic acid (CID 70122128) is 4-amino-4-methylsulfanyl-4-phenylbutanoic acid.
What is the SMILES notation for 4-amino-4-methylsulfanyl-4-phenylbutanoic acid?
The canonical SMILES for 4-amino-4-methylsulfanyl-4-phenylbutanoic acid is CSC(N)(CCC(=O)O)c1ccccc1.
What is the InChIKey of 4-amino-4-methylsulfanyl-4-phenylbutanoic acid?
The InChIKey is QIVQNHHTWGZTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-15-11(12,8-7-10(13)14)9-5-3-2-4-6-9/h2-6H,7-8,12H2,1H3,(H,13,14).
What are the key properties of 4-amino-4-methylsulfanyl-4-phenylbutanoic acid?
4-amino-4-methylsulfanyl-4-phenylbutanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylsulfanyl-4-phenylbutanoic acid is sourced from PubChem (CID 70122128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).