2-amino-9-methyl-8-sulfanylundecanoic acid

C12H25NO2S — CID 141416580

IUPAC2-amino-9-methyl-8-sulfanylundecanoic acid
SMILESCCC(C)C(S)CCCCCC(N)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-3-9(2)11(16)8-6-4-5-7-10(13)12(14)15/h9-11,16H,3-8,13H2,1-2H3,(H,14,15)
InChIKeyXGSSUQKJWPCCSI-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.69
Rot. Bonds9

About 2-amino-9-methyl-8-sulfanylundecanoic acid

2-amino-9-methyl-8-sulfanylundecanoic acid (PubChem CID 141416580) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-amino-9-methyl-8-sulfanylundecanoic acid.

Molecular Properties

Compound Name2-amino-9-methyl-8-sulfanylundecanoic acid
PubChem CID141416580
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-amino-9-methyl-8-sulfanylundecanoic acid
SMILESCCC(C)C(S)CCCCCC(N)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-3-9(2)11(16)8-6-4-5-7-10(13)12(14)15/h9-11,16H,3-8,13H2,1-2H3,(H,14,15)
InChIKeyXGSSUQKJWPCCSI-UHFFFAOYSA-N
XLogP2.69
TPSA63.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-methyl-6-sulfanylnonanoic acid
CID 141416671
2-amino-8-methyldecanoic acid
CID 167110003
(2S,3S)-2-amino-3-methylpentanoic acid;2-aminooctanoic acid
CID 158523368
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
(2S)-2-aminododecanoic acid
CID 10560640
2-amino-21-methyldocosanoic acid
CID 10926747
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2-aminohexadecanoic acid;azane
CID 175267671
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
2-amino-7-sulfanylheptanoic acid
CID 56957911

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-methyl-8-sulfanylundecanoic acid?
The IUPAC name of 2-amino-9-methyl-8-sulfanylundecanoic acid (CID 141416580) is 2-amino-9-methyl-8-sulfanylundecanoic acid.
What is the SMILES notation for 2-amino-9-methyl-8-sulfanylundecanoic acid?
The canonical SMILES for 2-amino-9-methyl-8-sulfanylundecanoic acid is CCC(C)C(S)CCCCCC(N)C(=O)O.
What is the InChIKey of 2-amino-9-methyl-8-sulfanylundecanoic acid?
The InChIKey is XGSSUQKJWPCCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-3-9(2)11(16)8-6-4-5-7-10(13)12(14)15/h9-11,16H,3-8,13H2,1-2H3,(H,14,15).
What are the key properties of 2-amino-9-methyl-8-sulfanylundecanoic acid?
2-amino-9-methyl-8-sulfanylundecanoic acid has a molecular weight of 247.40 g/mol, XLogP of 2.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-methyl-8-sulfanylundecanoic acid is sourced from PubChem (CID 141416580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).