2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid

C12H23NO3S — CID 106495705

IUPAC2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
SMILESCCNC(C)(CCSCC1CCCO1)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-13-12(2,11(14)15)6-8-17-9-10-5-4-7-16-10/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyVYLLGIRHLDECEL-UHFFFAOYSA-N
MW261.39 g/mol
LogP1.74
Rot. Bonds8

About 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid

2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid (PubChem CID 106495705) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
PubChem CID106495705
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid
SMILESCCNC(C)(CCSCC1CCCO1)C(=O)O
InChIInChI=1S/C12H23NO3S/c1-3-13-12(2,11(14)15)6-8-17-9-10-5-4-7-16-10/h10,13H,3-9H2,1-2H3,(H,14,15)
InChIKeyVYLLGIRHLDECEL-UHFFFAOYSA-N
XLogP1.74
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495604
2-(ethylamino)-2-methyl-5-(oxolan-2-ylmethylsulfanyl)pentan-1-ol
CID 106497569
methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate
CID 106495708
methyl 2-methyl-2-(methylamino)-6-(oxolan-2-ylmethylsulfanyl)hexanoate
CID 106495524
2-ethyl-5-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)pentanoic acid
CID 106807669
methyl 2-hydroxy-2-methyl-3-(oxolan-2-ylmethylsulfanyl)propanoate
CID 106493583
2-methyl-2-(methylamino)-4-(oxolan-2-ylmethylsulfanyl)pentanoic acid
CID 106495532
4-methoxy-2,4-dimethyl-2-(oxolan-2-ylmethylamino)pentanoic acid
CID 60990995
2-methyl-2-[3-(oxolan-2-yl)propylamino]butanoic acid
CID 79790302
2-(ethylamino)-4-(oxolan-2-ylmethylsulfanyl)butanamide
CID 106495560
2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propan-2-ylamino)hexan-1-ol
CID 106497589
2-(ethylamino)-4-(3-hydroxypropylsulfanyl)-2-methylbutanoic acid
CID 66128538

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid?
The IUPAC name of 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid (CID 106495705) is 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid is CCNC(C)(CCSCC1CCCO1)C(=O)O.
What is the InChIKey of 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid?
The InChIKey is VYLLGIRHLDECEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3S/c1-3-13-12(2,11(14)15)6-8-17-9-10-5-4-7-16-10/h10,13H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid?
2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid has a molecular weight of 261.39 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoic acid is sourced from PubChem (CID 106495705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).