methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate

C10H13NO4 — CID 119079249

IUPACmethyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate
SMILES[2H]C(c1ccc(O)c(O)c1)[C@@]([2H])(N)C(=O)OC
InChIInChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1/i4D,7D/t4?,7-
InChIKeyXBBDACCLCFWBSI-GARJAOHCSA-N
MW213.23 g/mol
LogP0.14
Rot. Bonds3

About methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate

methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate (PubChem CID 119079249) has the molecular formula C10H13NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate
PubChem CID119079249
Molecular FormulaC10H13NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate
SMILES[2H]C(c1ccc(O)c(O)c1)[C@@]([2H])(N)C(=O)OC
InChIInChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1/i4D,7D/t4?,7-
InChIKeyXBBDACCLCFWBSI-GARJAOHCSA-N
XLogP0.14
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 91522962
methyl (2R)-2-[(3,4-dihydroxyphenyl)methyl]-3-methylbutanoate
CID 70875448
2-amino-2,3-dideuterio-4-(3,4-dihydroxyphenyl)butanoic acid
CID 118599343
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 22788076
methyl 2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]propanoate
CID 61497688
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
(3S)-2-amino-2,3-dideuterio-5-(3,4-dihydroxyphenyl)pentanoic acid
CID 87632824
benzaldehyde;methyl 2-amino-3-(3,4-dihydroxyphenyl)propanoate
CID 175247547
(3S)-3-amino-4-[[(2S)-3-(3,4-dihydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 73350116
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788087
actinium;methyl 3-(3,4-dihydroxyphenyl)-2-[[3-[[1-(3,4-dihydroxyphenyl)-3-oxobutan-2-yl]amino]-3-oxopropanoyl]amino]propanoate
CID 59047661

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate (CID 119079249) is methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate is [2H]C(c1ccc(O)c(O)c1)[C@@]([2H])(N)C(=O)OC.
What is the InChIKey of methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is XBBDACCLCFWBSI-GARJAOHCSA-N. The full InChI is InChI=1S/C10H13NO4/c1-15-10(14)7(11)4-6-2-3-8(12)9(13)5-6/h2-3,5,7,12-13H,4,11H2,1H3/t7-/m1/s1/i4D,7D/t4?,7-.
What are the key properties of methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate?
methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 213.23 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 119079249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).