2-amino-4-(ethoxymethylsulfanyl)butanoic acid

C7H15NO3S — CID 65369194

IUPAC2-amino-4-(ethoxymethylsulfanyl)butanoic acid
SMILESCCOCSCCC(N)C(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-11-5-12-4-3-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeyDXXKLJBVWVGECX-UHFFFAOYSA-N
MW193.27 g/mol
LogP0.52
Rot. Bonds7

About 2-amino-4-(ethoxymethylsulfanyl)butanoic acid

2-amino-4-(ethoxymethylsulfanyl)butanoic acid (PubChem CID 65369194) has the molecular formula C7H15NO3S and a molecular weight of 193.27 g/mol. Its IUPAC name is 2-amino-4-(ethoxymethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-amino-4-(ethoxymethylsulfanyl)butanoic acid
PubChem CID65369194
Molecular FormulaC7H15NO3S
Molecular Weight193.27 g/mol
Exact Mass193.08
IUPAC Name2-amino-4-(ethoxymethylsulfanyl)butanoic acid
SMILESCCOCSCCC(N)C(=O)O
InChIInChI=1S/C7H15NO3S/c1-2-11-5-12-4-3-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10)
InChIKeyDXXKLJBVWVGECX-UHFFFAOYSA-N
XLogP0.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-methylsulfanylbutanoic acid;ethoxyethane
CID 141375461
2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106453121
(2S)-2-amino-4-ethylsulfanylbutanoic acid;(2S)-2-aminopentanoic acid
CID 122574248
bis(2-aminoacetic acid);(2S)-2-amino-4-ethylsulfanylbutanoic acid
CID 87886710
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
2-amino-4-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]butanoic acid
CID 112589626
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid
CID 54372830
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(ethoxymethylsulfanyl)butanoic acid?
The IUPAC name of 2-amino-4-(ethoxymethylsulfanyl)butanoic acid (CID 65369194) is 2-amino-4-(ethoxymethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-amino-4-(ethoxymethylsulfanyl)butanoic acid?
The canonical SMILES for 2-amino-4-(ethoxymethylsulfanyl)butanoic acid is CCOCSCCC(N)C(=O)O.
What is the InChIKey of 2-amino-4-(ethoxymethylsulfanyl)butanoic acid?
The InChIKey is DXXKLJBVWVGECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3S/c1-2-11-5-12-4-3-6(8)7(9)10/h6H,2-5,8H2,1H3,(H,9,10).
What are the key properties of 2-amino-4-(ethoxymethylsulfanyl)butanoic acid?
2-amino-4-(ethoxymethylsulfanyl)butanoic acid has a molecular weight of 193.27 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(ethoxymethylsulfanyl)butanoic acid is sourced from PubChem (CID 65369194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).