2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid

C19H39NO2S — CID 142087772

IUPAC2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid
SMILESCCCCCCCCCCCCC(CSC)C(N)(CC)C(=O)O
InChIInChI=1S/C19H39NO2S/c1-4-6-7-8-9-10-11-12-13-14-15-17(16-23-3)19(20,5-2)18(21)22/h17H,4-16,20H2,1-3H3,(H,21,22)
InChIKeyOOFBKKPHXDUCQK-UHFFFAOYSA-N
MW345.59 g/mol
LogP5.47
Rot. Bonds16

About 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid

2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid (PubChem CID 142087772) has the molecular formula C19H39NO2S and a molecular weight of 345.59 g/mol. Its IUPAC name is 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid.

Molecular Properties

Compound Name2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid
PubChem CID142087772
Molecular FormulaC19H39NO2S
Molecular Weight345.59 g/mol
Exact Mass345.27
IUPAC Name2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid
SMILESCCCCCCCCCCCCC(CSC)C(N)(CC)C(=O)O
InChIInChI=1S/C19H39NO2S/c1-4-6-7-8-9-10-11-12-13-14-15-17(16-23-3)19(20,5-2)18(21)22/h17H,4-16,20H2,1-3H3,(H,21,22)
InChIKeyOOFBKKPHXDUCQK-UHFFFAOYSA-N
XLogP5.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.59
LogP ≤ 55.47
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

(2r,4r)-Dodecylcysteine
CID 22056924
trans-Farnesylcysteine
CID 129717369
(2R)-2-amino-4,8,12-trimethyl-2-(sulfanylmethyl)tetradecanoic acid
CID 129824738
tripalmityl-S-glycerylcysteine
CID 129866011
8-Farnesylcysteine
CID 129669552
2-Amino-3-hexylsulfanyl-3-methylnonanoic acid
CID 9922479
2-Amino-3-hexylsulfanyl-3-methylnonanoic acid;hydrochloride
CID 17959268
2-Amino-2-cyclohexyl-2-methylsulfanylacetic acid
CID 56980859
2-Amino-3-dodecyl-2-methylhexadecanoic acid
CID 87467786
2-Amino-2-pentyl-3-sulfanyloctanoic acid
CID 87725979
2-Amino-2-ethyl-7-methylsulfonylheptanoic acid
CID 87884787
2-Amino-2-[[(2-amino-2-carboxydecyl)disulfanyl]methyl]decanoic acid
CID 88474618

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid?
The IUPAC name of 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid (CID 142087772) is 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid.
What is the SMILES notation for 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid?
The canonical SMILES for 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid is CCCCCCCCCCCCC(CSC)C(N)(CC)C(=O)O.
What is the InChIKey of 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid?
The InChIKey is OOFBKKPHXDUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO2S/c1-4-6-7-8-9-10-11-12-13-14-15-17(16-23-3)19(20,5-2)18(21)22/h17H,4-16,20H2,1-3H3,(H,21,22).
What are the key properties of 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid?
2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid has a molecular weight of 345.59 g/mol, XLogP of 5.47, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-3-(methylsulfanylmethyl)pentadecanoic acid is sourced from PubChem (CID 142087772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).