2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid

C8H17NO3S — CID 62541222

IUPAC2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid
SMILESCOCCNC(CCSC)C(=O)O
InChIInChI=1S/C8H17NO3S/c1-12-5-4-9-7(8(10)11)3-6-13-2/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyZJSLGNSLGSAFMG-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.43
Rot. Bonds8

About 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid

2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid (PubChem CID 62541222) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid
PubChem CID62541222
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid
SMILESCOCCNC(CCSC)C(=O)O
InChIInChI=1S/C8H17NO3S/c1-12-5-4-9-7(8(10)11)3-6-13-2/h7,9H,3-6H2,1-2H3,(H,10,11)
InChIKeyZJSLGNSLGSAFMG-UHFFFAOYSA-N
XLogP0.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.43
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

(2S)-2-(2-cyanoethylamino)-4-methylsulfanylbutanoic acid
CID 54033241
(2S)-2-(methoxyamino)-4-methylsulfanylbutanoic acid
CID 154085553
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
CID 104906195
(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2R)-2-[(3-decoxy-3-oxopropyl)amino]-4-methylsulfanylbutanoic acid
CID 98398294
(2S)-2-[2-(2-methoxyethoxy)ethylamino]pentanedioic acid
CID 175753969
2-[[ethyl(2-methoxyethyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 54948450
(2R)-2-[(2-amino-3-methoxypropanoyl)amino]-4-methylsulfanylbutanoic acid
CID 104909277
(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid
CID 87269136

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid (CID 62541222) is 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid is COCCNC(CCSC)C(=O)O.
What is the InChIKey of 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is ZJSLGNSLGSAFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-12-5-4-9-7(8(10)11)3-6-13-2/h7,9H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid?
2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 207.29 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 62541222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).