deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate

C9H11NO3 — CID 46200184

IUPACdeuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate
SMILES[2H]OC(=O)[C@H](C([2H])c1ccc(O[2H])c([2H])c1)N([2H])[2H]
InChIInChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i3D,5D/hD4/t5?,8-
InChIKeyOUYCCCASQSFEME-CDMWJSMASA-N
MW187.23 g/mol
LogP0.35
Rot. Bonds5

About deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate

deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate (PubChem CID 46200184) has the molecular formula C9H11NO3 and a molecular weight of 187.23 g/mol. Its IUPAC name is deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate.

Molecular Properties

Compound Namedeuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate
PubChem CID46200184
Molecular FormulaC9H11NO3
Molecular Weight187.23 g/mol
Exact Mass187.11
IUPAC Namedeuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate
SMILES[2H]OC(=O)[C@H](C([2H])c1ccc(O[2H])c([2H])c1)N([2H])[2H]
InChIInChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i3D,5D/hD4/t5?,8-
InChIKeyOUYCCCASQSFEME-CDMWJSMASA-N
XLogP0.35
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2,3,3-trideuterio-3-(3-deuterio-4-hydroxyphenyl)propanoic acid
CID 46200028
(2R)-2-(dideuterioamino)-3-(4-hydroxyphenyl)propanoic acid
CID 138986902
deuterio (2S)-2-amino-3,3-dideuterio-3-(3-deuteriooxyphenyl)propanoate
CID 46200646
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrazine
CID 22117080
L-Tyrosine (disodium)
CID 66602062
(2R)-2-amino-3-(4-hydroxyphenyl)propanoic acid;azane
CID 87217970
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrate
CID 66692874
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;methylsulfinylmethane
CID 70446707

Frequently Asked Questions

What is the IUPAC name of deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate?
The IUPAC name of deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate (CID 46200184) is deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate.
What is the SMILES notation for deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate?
The canonical SMILES for deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate is [2H]OC(=O)[C@H](C([2H])c1ccc(O[2H])c([2H])c1)N([2H])[2H].
What is the InChIKey of deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate?
The InChIKey is OUYCCCASQSFEME-CDMWJSMASA-N. The full InChI is InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/i3D,5D/hD4/t5?,8-.
What are the key properties of deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate?
deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate has a molecular weight of 187.23 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio (2S)-3-deuterio-3-(3-deuterio-4-deuteriooxyphenyl)-2-(dideuterioamino)propanoate is sourced from PubChem (CID 46200184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).