(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid

C13H24N2O4S — CID 106442289

IUPAC(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
SMILESCC(C)(SCCCC(=O)N1CCOCC1)[C@H](N)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-13(2,11(14)12(17)18)20-9-3-4-10(16)15-5-7-19-8-6-15/h11H,3-9,14H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyUIIKCHXGFONTHV-LLVKDONJSA-N
MW304.41 g/mol
LogP0.55
Rot. Bonds7

About (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid

(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid (PubChem CID 106442289) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
PubChem CID106442289
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
SMILESCC(C)(SCCCC(=O)N1CCOCC1)[C@H](N)C(=O)O
InChIInChI=1S/C13H24N2O4S/c1-13(2,11(14)12(17)18)20-9-3-4-10(16)15-5-7-19-8-6-15/h11H,3-9,14H2,1-2H3,(H,17,18)/t11-/m1/s1
InChIKeyUIIKCHXGFONTHV-LLVKDONJSA-N
XLogP0.55
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid
CID 54933104
(2S)-2-amino-N-hydroxy-3-methyl-3-(2-morpholin-4-yl-2-oxoethyl)sulfanylbutanamide
CID 87588859
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
5-morpholin-4-yl-5-oxopentanamide
CID 135345694
ethane;1-morpholin-4-ylhexan-1-one
CID 143214280
1-morpholin-4-ylheptan-1-one;hydrochloride
CID 175124060
5-amino-1-morpholin-4-ylpentan-1-one
CID 54404632
(2R)-2-[(4-morpholin-4-yl-4-oxobutyl)amino]propanoic acid
CID 83194331
1-[4-(1-aminoethyl)piperidin-1-yl]-4-methylsulfanylbutan-1-one
CID 119520963
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
4-(5-methyltetrazol-5-yl)sulfanyl-1-morpholin-4-ylbutan-1-one
CID 88771710
3-[methyl-(3-morpholin-4-yl-3-oxopropyl)amino]-1-morpholin-4-ylpropan-1-one
CID 23422467

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid (CID 106442289) is (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid is CC(C)(SCCCC(=O)N1CCOCC1)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid?
The InChIKey is UIIKCHXGFONTHV-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-13(2,11(14)12(17)18)20-9-3-4-10(16)15-5-7-19-8-6-15/h11H,3-9,14H2,1-2H3,(H,17,18)/t11-/m1/s1.
What are the key properties of (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid?
(2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid has a molecular weight of 304.41 g/mol, XLogP of 0.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-methyl-3-(4-morpholin-4-yl-4-oxobutyl)sulfanylbutanoic acid is sourced from PubChem (CID 106442289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).