(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid

C11H23NO3S — CID 106443145

IUPAC(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCCCCCCO)[C@@H](N)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-11(2,9(12)10(14)15)16-8-6-4-3-5-7-13/h9,13H,3-8,12H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyOJBQBORIZPJPBH-VIFPVBQESA-N
MW249.38 g/mol
LogP1.46
Rot. Bonds9

About (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid

(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid (PubChem CID 106443145) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
PubChem CID106443145
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
SMILESCC(C)(SCCCCCCO)[C@@H](N)C(=O)O
InChIInChI=1S/C11H23NO3S/c1-11(2,9(12)10(14)15)16-8-6-4-3-5-7-13/h9,13H,3-8,12H2,1-2H3,(H,14,15)/t9-/m0/s1
InChIKeyOJBQBORIZPJPBH-VIFPVBQESA-N
XLogP1.46
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid
CID 106443598
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087
(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
CID 106443511
(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 106442436
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2R)-2-amino-3-[3-(3,5-dimethylphenoxy)propylsulfanyl]-3-methylbutanoic acid
CID 106442429
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
CID 106442289
(2S)-2-amino-3-(3-imidazol-1-ylpropylsulfanyl)-3-methylbutanoic acid
CID 106443352

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid (CID 106443145) is (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid is CC(C)(SCCCCCCO)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid?
The InChIKey is OJBQBORIZPJPBH-VIFPVBQESA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(2,9(12)10(14)15)16-8-6-4-3-5-7-13/h9,13H,3-8,12H2,1-2H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid?
(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid has a molecular weight of 249.38 g/mol, XLogP of 1.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 106443145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).