(2S)-2-amino-3-dodecylsulfanylpropanoic acid

C15H31NO2S — CID 98447258

IUPAC(2S)-2-amino-3-dodecylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCSC[C@@H](N)C(=O)O
InChIInChI=1S/C15H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14(16)15(17)18/h14H,2-13,16H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyHMHHAAZRWXKITO-CQSZACIVSA-N
MW289.48 g/mol
LogP4.05
Rot. Bonds14

About (2S)-2-amino-3-dodecylsulfanylpropanoic acid

(2S)-2-amino-3-dodecylsulfanylpropanoic acid (PubChem CID 98447258) has the molecular formula C15H31NO2S and a molecular weight of 289.48 g/mol. Its IUPAC name is (2S)-2-amino-3-dodecylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-dodecylsulfanylpropanoic acid
PubChem CID98447258
Molecular FormulaC15H31NO2S
Molecular Weight289.48 g/mol
Exact Mass289.21
IUPAC Name(2S)-2-amino-3-dodecylsulfanylpropanoic acid
SMILESCCCCCCCCCCCCSC[C@@H](N)C(=O)O
InChIInChI=1S/C15H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14(16)15(17)18/h14H,2-13,16H2,1H3,(H,17,18)/t14-/m1/s1
InChIKeyHMHHAAZRWXKITO-CQSZACIVSA-N
XLogP4.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.48
LogP ≤ 54.05
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

ethyl (2R)-2-amino-3-pentylsulfanylpropanoate
CID 57063851
2-amino-3-(5-hydroxypentylsulfanyl)propanoic acid
CID 14676649
(2R)-2-amino-3-(6-hydroxyhexylsulfanyl)propanoic acid
CID 14676652
2-amino-3-(pentyldisulfanyl)propanoic acid
CID 3298047
5-[(2R)-2-amino-2-carboxyethyl]sulfanylpentanoic acid
CID 11665727
2-(hexylsulfanylmethyl)butanoic acid
CID 87537199
(2R)-2-amino-3-(2-butoxyethylsulfanyl)propanoic acid
CID 61149860
(2R)-2-amino-3-(3-aminopropylsulfanyl)propanoic acid
CID 15813262
(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
CID 104563565
4-dodecylsulfanyl-3-methylbutan-2-one
CID 20576075
(2R)-2-amino-3-(4-hydroxyhexylsulfanyl)propanoic acid
CID 57060848
2-amino-3-(6,6,6-trifluorohexylsulfanyl)propanoic acid
CID 123605968

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-dodecylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-amino-3-dodecylsulfanylpropanoic acid (CID 98447258) is (2S)-2-amino-3-dodecylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-amino-3-dodecylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-amino-3-dodecylsulfanylpropanoic acid is CCCCCCCCCCCCSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-dodecylsulfanylpropanoic acid?
The InChIKey is HMHHAAZRWXKITO-CQSZACIVSA-N. The full InChI is InChI=1S/C15H31NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-19-13-14(16)15(17)18/h14H,2-13,16H2,1H3,(H,17,18)/t14-/m1/s1.
What are the key properties of (2S)-2-amino-3-dodecylsulfanylpropanoic acid?
(2S)-2-amino-3-dodecylsulfanylpropanoic acid has a molecular weight of 289.48 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-dodecylsulfanylpropanoic acid is sourced from PubChem (CID 98447258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).