(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one

C11H15NO3 — CID 163965767

IUPAC(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
SMILESCC(=O)[C@](C)(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO3/c1-7(13)11(2,12)6-8-3-4-9(14)10(15)5-8/h3-5,14-15H,6,12H2,1-2H3/t11-/m1/s1
InChIKeySLPICEJCRUXRMJ-LLVKDONJSA-N
MW209.25 g/mol
LogP0.95
Rot. Bonds3

About (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one

(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one (PubChem CID 163965767) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
PubChem CID163965767
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC Name(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
SMILESCC(=O)[C@](C)(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H15NO3/c1-7(13)11(2,12)6-8-3-4-9(14)10(15)5-8/h3-5,14-15H,6,12H2,1-2H3/t11-/m1/s1
InChIKeySLPICEJCRUXRMJ-LLVKDONJSA-N
XLogP0.95
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 17277
prop-2-enyl 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
CID 67635917
(2S)-2-[(3,4-dihydroxyphenyl)methyl]-2-methylbutanoic acid
CID 58422825
(2S)-2-amino-3-(3-borono-4-hydroxyphenyl)-2-methylpropanoic acid
CID 170692621
(2S)-2-amino-3-(4-amino-3-hydroxyphenyl)-2-methylpropanoic acid
CID 57311138
2-amino-3-(4-hydroxy-3-(123I)iodophenyl)-2-methylpropanoic acid
CID 131886176
[5-(2-amino-2-carboxypropyl)-2-hydroxyphenyl](211At)astatine-211
CID 155761208
methyl 2,2-diamino-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 141406892
2-amino-3-(3-(18F)fluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 176816292
(2S)-2-amino-2-[(3,4-dihydroxyphenyl)methyl]-3-hydroxypropanoic acid
CID 70547377
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204
(3S)-4-(3,4-dihydroxyphenyl)-3-hydrazinyl-3-methylbutanoic acid
CID 67576357

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one?
The IUPAC name of (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one (CID 163965767) is (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one.
What is the SMILES notation for (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one?
The canonical SMILES for (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one is CC(=O)[C@](C)(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one?
The InChIKey is SLPICEJCRUXRMJ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H15NO3/c1-7(13)11(2,12)6-8-3-4-9(14)10(15)5-8/h3-5,14-15H,6,12H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one?
(3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one has a molecular weight of 209.25 g/mol, XLogP of 0.95, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 163965767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).