2-amino-2-(2-methylsulfanylethyl)decanoic acid

C13H27NO2S — CID 141247502

IUPAC2-amino-2-(2-methylsulfanylethyl)decanoic acid
SMILESCCCCCCCCC(N)(CCSC)C(=O)O
InChIInChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-9-13(14,12(15)16)10-11-17-2/h3-11,14H2,1-2H3,(H,15,16)
InChIKeyHOXUDVZZOMORPF-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.27
Rot. Bonds11

About 2-amino-2-(2-methylsulfanylethyl)decanoic acid

2-amino-2-(2-methylsulfanylethyl)decanoic acid (PubChem CID 141247502) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is 2-amino-2-(2-methylsulfanylethyl)decanoic acid.

Molecular Properties

Compound Name2-amino-2-(2-methylsulfanylethyl)decanoic acid
PubChem CID141247502
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Name2-amino-2-(2-methylsulfanylethyl)decanoic acid
SMILESCCCCCCCCC(N)(CCSC)C(=O)O
InChIInChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-9-13(14,12(15)16)10-11-17-2/h3-11,14H2,1-2H3,(H,15,16)
InChIKeyHOXUDVZZOMORPF-UHFFFAOYSA-N
XLogP3.27
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.27
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

2-Methyl-2-amino-undecanoic acid
CID 232320
1-Aminocyclododecane-1-carboxylic acid
CID 24693319
2-Amino-2-methylnonanoic acid
CID 232322
2-Amino-2-methyloctanoic acid
CID 232321
(2S)-2-Amino-2-methyloctanoic acid
CID 11332749
(2R)-2-amino-2-methylnonanoic acid
CID 13956157
2-Amino-2-ethylheptanoic acid
CID 240185
(2S)-2-amino-2-methylundecanoic acid
CID 11390280
2-Methyl-2-aminodecanoic acid
CID 13956159
alpha-Nonylalanine
CID 13956162
2-Amino-2-ethyloctanoic acid
CID 13956166
(2r,4r)-Dodecylcysteine
CID 22056924

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2-methylsulfanylethyl)decanoic acid?
The IUPAC name of 2-amino-2-(2-methylsulfanylethyl)decanoic acid (CID 141247502) is 2-amino-2-(2-methylsulfanylethyl)decanoic acid.
What is the SMILES notation for 2-amino-2-(2-methylsulfanylethyl)decanoic acid?
The canonical SMILES for 2-amino-2-(2-methylsulfanylethyl)decanoic acid is CCCCCCCCC(N)(CCSC)C(=O)O.
What is the InChIKey of 2-amino-2-(2-methylsulfanylethyl)decanoic acid?
The InChIKey is HOXUDVZZOMORPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-3-4-5-6-7-8-9-13(14,12(15)16)10-11-17-2/h3-11,14H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-2-(2-methylsulfanylethyl)decanoic acid?
2-amino-2-(2-methylsulfanylethyl)decanoic acid has a molecular weight of 261.43 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2-methylsulfanylethyl)decanoic acid is sourced from PubChem (CID 141247502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).