(2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid

C16H24N2O5S — CID 69285678

IUPAC(2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
SMILESCC(=O)[C@](N)(Cc1ccccc1)C(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C11H13NO3.C5H11NO2S/c1-8(13)11(12,10(14)15)7-9-5-3-2-4-6-9;1-9-3-2-4(6)5(7)8/h2-6H,7,12H2,1H3,(H,14,15);4H,2-3,6H2,1H3,(H,7,8)/t11-;4-/m10/s1
InChIKeyURYAHYRBPJNUEN-PPXKCNQSSA-N
MW356.44 g/mol
LogP0.75
Rot. Bonds8

About (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid

(2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid (PubChem CID 69285678) has the molecular formula C16H24N2O5S and a molecular weight of 356.44 g/mol. Its IUPAC name is (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
PubChem CID69285678
Molecular FormulaC16H24N2O5S
Molecular Weight356.44 g/mol
Exact Mass356.14
IUPAC Name(2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid
SMILESCC(=O)[C@](N)(Cc1ccccc1)C(=O)O.CSCC[C@H](N)C(=O)O
InChIInChI=1S/C11H13NO3.C5H11NO2S/c1-8(13)11(12,10(14)15)7-9-5-3-2-4-6-9;1-9-3-2-4(6)5(7)8/h2-6H,7,12H2,1H3,(H,14,15);4H,2-3,6H2,1H3,(H,7,8)/t11-;4-/m10/s1
InChIKeyURYAHYRBPJNUEN-PPXKCNQSSA-N
XLogP0.75
TPSA143.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-methylsulfanylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 158339063
(2S)-2-amino-4-methylsulfanylbutanoic acid;phenylmethanethiol
CID 87560055
bis(2-amino-4-methylsulfanylbutanoic acid);diphenyltin
CID 10531078
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2S)-2-amino-4-methylsulfanylbutan-1-ol;(2S)-2-amino-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 131712175
(2S)-2-amino-4-methylsulfanylbutanoic acid;molybdenum
CID 174796438
(2S)-2-amino-4-methylsulfanylbutanoic acid;copper
CID 87289409
CID 173007920
CID 173007920

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid (CID 69285678) is (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid is CC(=O)[C@](N)(Cc1ccccc1)C(=O)O.CSCC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
The InChIKey is URYAHYRBPJNUEN-PPXKCNQSSA-N. The full InChI is InChI=1S/C11H13NO3.C5H11NO2S/c1-8(13)11(12,10(14)15)7-9-5-3-2-4-6-9;1-9-3-2-4(6)5(7)8/h2-6H,7,12H2,1H3,(H,14,15);4H,2-3,6H2,1H3,(H,7,8)/t11-;4-/m10/s1.
What are the key properties of (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid?
(2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid has a molecular weight of 356.44 g/mol, XLogP of 0.75, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-benzyl-3-oxobutanoic acid;(2S)-2-amino-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 69285678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).