(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid

C10H19NO4S — CID 104906195

IUPAC(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
SMILESCOCCCC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-15-6-3-4-9(12)11-8(10(13)14)5-7-16-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m1/s1
InChIKeyVVKLSTXKLJEMRZ-MRVPVSSYSA-N
MW249.33 g/mol
LogP0.74
Rot. Bonds9

About (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 104906195) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
PubChem CID104906195
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid
SMILESCOCCCC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C10H19NO4S/c1-15-6-3-4-9(12)11-8(10(13)14)5-7-16-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m1/s1
InChIKeyVVKLSTXKLJEMRZ-MRVPVSSYSA-N
XLogP0.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.74
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

(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
2-(19-aminononadecanoylamino)-4-methylsulfanylbutanoic acid
CID 130455614
(2S)-4-methylsulfanyl-2-(3-propoxypropanoylamino)butanoic acid
CID 62715100
3-methoxy-2-(3-methylsulfanylpropanoylamino)propanoic acid
CID 81080047
CID 170846631
CID 170846631
2-[4-(4-formylphenoxy)butanoylamino]-4-methylsulfanylbutanoic acid
CID 82033765
2-[19-(dimethylamino)nonadecanoylamino]-4-methylsulfanylbutanoic acid
CID 130455615
2-(decanoylamino)-5-methoxypentanoic acid
CID 81085342
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
(2R)-2-(3-methoxypropylsulfonylamino)-4-methylsulfanylbutanoic acid
CID 104906657

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid (CID 104906195) is (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid is COCCCC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is VVKLSTXKLJEMRZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-15-6-3-4-9(12)11-8(10(13)14)5-7-16-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)/t8-/m1/s1.
What are the key properties of (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 249.33 g/mol, XLogP of 0.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxybutanoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104906195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).