2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid

C14H21NO4S2 — CID 63237752

IUPAC2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid
SMILESCC(N)(CCCCSc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C14H21NO4S2/c1-14(15,13(16)17)9-3-4-10-20-11-5-7-12(8-6-11)21(2,18)19/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)
InChIKeyYSSFHNJNVRVSOP-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.15
Rot. Bonds8

About 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid

2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid (PubChem CID 63237752) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid
PubChem CID63237752
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid
SMILESCC(N)(CCCCSc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C14H21NO4S2/c1-14(15,13(16)17)9-3-4-10-20-11-5-7-12(8-6-11)21(2,18)19/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17)
InChIKeyYSSFHNJNVRVSOP-UHFFFAOYSA-N
XLogP2.15
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-2-methyl-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237881
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
2,7-diamino-2,7-dimethyloctanedioic acid
CID 18936054
2-[2-(4-methylsulfonylphenyl)sulfanylethoxy]ethanol
CID 63237785
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 55174437
6-[4-[(4-methylsulfonylphenyl)diazenyl]phenyl]sulfanylhexyl 2-methylprop-2-enoate
CID 19020043
methyl 2-(ethylamino)-4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 63237839
4-[4-(4-carboxyphenyl)sulfanylbutylsulfanyl]benzoic acid
CID 101056117
3,3-dimethyl-1-(4-methylsulfonylphenyl)sulfanylbutan-2-amine
CID 64625979
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917
methyl 2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoate
CID 79629940

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid?
The IUPAC name of 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid (CID 63237752) is 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid.
What is the SMILES notation for 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid?
The canonical SMILES for 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid is CC(N)(CCCCSc1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid?
The InChIKey is YSSFHNJNVRVSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-14(15,13(16)17)9-3-4-10-20-11-5-7-12(8-6-11)21(2,18)19/h5-8H,3-4,9-10,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid?
2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid has a molecular weight of 331.46 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid is sourced from PubChem (CID 63237752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).