deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate

C9H11NO3 — CID 46200646

IUPACdeuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate
SMILES[2H]OC(=O)[C@@H](N)C([2H])([2H])c1cccc(O[2H])c1
InChIInChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i5D2/hD2
InChIKeyJZKXXXDKRQWDET-SXSQTORDSA-N
MW185.22 g/mol
LogP0.35
Rot. Bonds4

About deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate

deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate (PubChem CID 46200646) has the molecular formula C9H11NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate.

Molecular Properties

Compound Namedeuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate
PubChem CID46200646
Molecular FormulaC9H11NO3
Molecular Weight185.22 g/mol
Exact Mass185.10
IUPAC Namedeuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate
SMILES[2H]OC(=O)[C@@H](N)C([2H])([2H])c1cccc(O[2H])c1
InChIInChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i5D2/hD2
InChIKeyJZKXXXDKRQWDET-SXSQTORDSA-N
XLogP0.35
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-amino-2,3-dideuterio-3-(3-hydroxyphenyl)propanoic acid;methane
CID 146032243
2-amino-4-(3-hydroxyphenyl)butanoic acid
CID 55252577
deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate
CID 46200184
2-amino-3-(3-hydroxyphenyl)propanoate
CID 22492054
(2S)-2-amino-3-(3-hydroxyphenyl)-N-methylpropanamide
CID 20638149
2-amino-2,3,3-trideuterio-3-phenylpropanoic acid
CID 134866153
ethyl (2S)-2-amino-3-(3-hydroxyphenyl)propanoate
CID 54017853
deuterio (2S)-2,6-diaminohexanoate;1-phenylpropan-2-amine
CID 172689330
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2R,3R)-2-amino-2,3-dideuterio-3-phenylpropanoic acid
CID 135899988
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
1-amino-3-(3-hydroxyphenyl)-1-phenylpropan-2-one
CID 116551129

Frequently Asked Questions

What is the IUPAC name of deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate?
The IUPAC name of deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate (CID 46200646) is deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate.
What is the SMILES notation for deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate?
The canonical SMILES for deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate is [2H]OC(=O)[C@@H](N)C([2H])([2H])c1cccc(O[2H])c1.
What is the InChIKey of deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate?
The InChIKey is JZKXXXDKRQWDET-SXSQTORDSA-N. The full InChI is InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-2-1-3-7(11)4-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i5D2/hD2.
What are the key properties of deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate?
deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate has a molecular weight of 185.22 g/mol, XLogP of 0.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate is sourced from PubChem (CID 46200646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).