2-amino-6-phenylsulfanylhexanoic acid

C12H17NO2S — CID 3724865

IUPAC2-amino-6-phenylsulfanylhexanoic acid
SMILESNC(CCCCSc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c13-11(12(14)15)8-4-5-9-16-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,13H2,(H,14,15)
InChIKeyBIKMUECUVHTWSL-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.36
Rot. Bonds7

About 2-amino-6-phenylsulfanylhexanoic acid

2-amino-6-phenylsulfanylhexanoic acid (PubChem CID 3724865) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 2-amino-6-phenylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-amino-6-phenylsulfanylhexanoic acid
PubChem CID3724865
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name2-amino-6-phenylsulfanylhexanoic acid
SMILESNC(CCCCSc1ccccc1)C(=O)O
InChIInChI=1S/C12H17NO2S/c13-11(12(14)15)8-4-5-9-16-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,13H2,(H,14,15)
InChIKeyBIKMUECUVHTWSL-UHFFFAOYSA-N
XLogP2.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.36
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

(2S)-2-amino-3-(2-phenylsulfanylethylsulfanyl)propanoic acid
CID 107773078
(2R)-2-amino-3-phenylsulfanylpropanoic acid;hydrochloride
CID 13192756
2-amino-4-phenylsulfanylbutanamide
CID 63033398
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-amino-7-phenylheptanoic acid
CID 85132413
2-amino-N-(2-phenylsulfanylethyl)hexanamide
CID 54881069
11-phenylsulfanylundecanoic acid
CID 4109674
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
2-(2-aminoethyl)-4-phenylsulfanylbutanoic acid
CID 104680987
2-[[(2R)-2,6-diaminohexanoyl]amino]ethyl 4-phenylsulfanylbutanoate
CID 169041284

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-phenylsulfanylhexanoic acid?
The IUPAC name of 2-amino-6-phenylsulfanylhexanoic acid (CID 3724865) is 2-amino-6-phenylsulfanylhexanoic acid.
What is the SMILES notation for 2-amino-6-phenylsulfanylhexanoic acid?
The canonical SMILES for 2-amino-6-phenylsulfanylhexanoic acid is NC(CCCCSc1ccccc1)C(=O)O.
What is the InChIKey of 2-amino-6-phenylsulfanylhexanoic acid?
The InChIKey is BIKMUECUVHTWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c13-11(12(14)15)8-4-5-9-16-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9,13H2,(H,14,15).
What are the key properties of 2-amino-6-phenylsulfanylhexanoic acid?
2-amino-6-phenylsulfanylhexanoic acid has a molecular weight of 239.34 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-phenylsulfanylhexanoic acid is sourced from PubChem (CID 3724865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).