methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate

C10H13NO5 — CID 90466897

IUPACmethyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
SMILES[2H]c1c([2H])c([C@H](O)[C@]([2H])(N)C(=O)OC)c([2H])c(O)c1O
InChIInChI=1S/C10H13NO5/c1-16-10(15)8(11)9(14)5-2-3-6(12)7(13)4-5/h2-4,8-9,12-14H,11H2,1H3/t8-,9-/m0/s1/i2D,3D,4D,8D
InChIKeyCDVZDLOJFHGHRS-YXMMYCPGSA-N
MW231.24 g/mol
LogP-0.37
Rot. Bonds3

About methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate

methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate (PubChem CID 90466897) has the molecular formula C10H13NO5 and a molecular weight of 231.24 g/mol. Its IUPAC name is methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
PubChem CID90466897
Molecular FormulaC10H13NO5
Molecular Weight231.24 g/mol
Exact Mass231.10
IUPAC Namemethyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
SMILES[2H]c1c([2H])c([C@H](O)[C@]([2H])(N)C(=O)OC)c([2H])c(O)c1O
InChIInChI=1S/C10H13NO5/c1-16-10(15)8(11)9(14)5-2-3-6(12)7(13)4-5/h2-4,8-9,12-14H,11H2,1H3/t8-,9-/m0/s1/i2D,3D,4D,8D
InChIKeyCDVZDLOJFHGHRS-YXMMYCPGSA-N
XLogP-0.37
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

(2S,3R)-2-amino-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid;hydrate;hydrochloride
CID 162641573
methyl (2S,3R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 91522962
ethyl (2S,3R)-2,3-dideuterio-2-(dideuterioamino)-3-hydroxy-3-(2,3,6-trideuterio-4,5-dideuteriooxyphenyl)propanoate
CID 90467051
methyl 2-[hydroxy-(4-hydroxyphenyl)methyl]-3-methylbutanoate
CID 55071607
dimethyl (2S)-2-amino-3-hydroxybutanedioate
CID 11030367
methyl (2S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 70351176
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 62393477
(2R)-2-amino-2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoic acid
CID 119076949
methyl 3-(4-amino-3-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171863832
methyl 2,3-dideuterio-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate
CID 87758018
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
methyl (2R)-2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)propanoate
CID 119079249

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
The IUPAC name of methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate (CID 90466897) is methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate is [2H]c1c([2H])c([C@H](O)[C@]([2H])(N)C(=O)OC)c([2H])c(O)c1O.
What is the InChIKey of methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
The InChIKey is CDVZDLOJFHGHRS-YXMMYCPGSA-N. The full InChI is InChI=1S/C10H13NO5/c1-16-10(15)8(11)9(14)5-2-3-6(12)7(13)4-5/h2-4,8-9,12-14H,11H2,1H3/t8-,9-/m0/s1/i2D,3D,4D,8D.
What are the key properties of methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate?
methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate has a molecular weight of 231.24 g/mol, XLogP of -0.37, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-amino-2-deuterio-3-hydroxy-3-(2,3,6-trideuterio-4,5-dihydroxyphenyl)propanoate is sourced from PubChem (CID 90466897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).