2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid

C12H25NO2S — CID 107755879

IUPAC2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
SMILESCCC(N)(CCCSC(C)C(C)C)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-5-12(13,11(14)15)7-6-8-16-10(4)9(2)3/h9-10H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyORAYWVWXKIZOFG-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.74
Rot. Bonds8

About 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid

2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid (PubChem CID 107755879) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid.

Molecular Properties

Compound Name2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
PubChem CID107755879
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Name2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
SMILESCCC(N)(CCCSC(C)C(C)C)C(=O)O
InChIInChI=1S/C12H25NO2S/c1-5-12(13,11(14)15)7-6-8-16-10(4)9(2)3/h9-10H,5-8,13H2,1-4H3,(H,14,15)
InChIKeyORAYWVWXKIZOFG-UHFFFAOYSA-N
XLogP2.74
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.74
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-ethyl-2-(ethylamino)-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid
CID 107755851
2-amino-2-methyl-4-(3-methylbutan-2-ylsulfanyl)butanoic acid
CID 107755874
2-amino-2-ethyl-5-[ethyl(propan-2-yl)amino]pentanoic acid
CID 106805744
2-amino-2-ethyl-5-[methyl(2-methylpropyl)amino]pentanoic acid
CID 106805714
2-amino-2-ethyl-5-[propan-2-yl(propyl)amino]pentanoic acid
CID 106805764
2-amino-2-ethyl-4-hydroxybutanoic acid
CID 20523504
2-amino-2-ethyl-5-[methyl(pentyl)amino]pentanoic acid
CID 106805783
(2S)-2-amino-2-ethyl-4-methylpentanoic acid
CID 45122151
2-amino-2-octadecylicosanoic acid
CID 18935913
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
2-amino-2-methyl-3-(3-methylbutan-2-ylsulfanyl)propanoic acid
CID 107755772
2,2-dimethyl-5-(3-methylbutan-2-ylsulfanyl)pentanimidamide
CID 107750268

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid?
The IUPAC name of 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid (CID 107755879) is 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid.
What is the SMILES notation for 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid?
The canonical SMILES for 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid is CCC(N)(CCCSC(C)C(C)C)C(=O)O.
What is the InChIKey of 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid?
The InChIKey is ORAYWVWXKIZOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-12(13,11(14)15)7-6-8-16-10(4)9(2)3/h9-10H,5-8,13H2,1-4H3,(H,14,15).
What are the key properties of 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid?
2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid has a molecular weight of 247.40 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-ethyl-5-(3-methylbutan-2-ylsulfanyl)pentanoic acid is sourced from PubChem (CID 107755879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).