methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate

C4H9NO3 — CID 132579014

IUPACmethyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate
SMILES[2H]OCC([2H])(C(=O)OC)N([2H])[2H]
InChIInChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/i3D,6D/hD2
InChIKeyANSUDRATXSJBLY-RSTBHYIISA-N
MW123.14 g/mol
LogP-1.52
Rot. Bonds4

About methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate

methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate (PubChem CID 132579014) has the molecular formula C4H9NO3 and a molecular weight of 123.14 g/mol. Its IUPAC name is methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate.

Molecular Properties

Compound Namemethyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate
PubChem CID132579014
Molecular FormulaC4H9NO3
Molecular Weight123.14 g/mol
Exact Mass123.08
IUPAC Namemethyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate
SMILES[2H]OCC([2H])(C(=O)OC)N([2H])[2H]
InChIInChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/i3D,6D/hD2
InChIKeyANSUDRATXSJBLY-RSTBHYIISA-N
XLogP-1.52
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.14
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R,3S)-2-amino-2,3-dideuterio-4-methylpentanoate;hydrochloride
CID 135890686
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
dimethyl (2S)-2-amino-3-hydroxybutanedioate
CID 11030367
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
methyl (2S)-2-amino-3-oxobutanoate
CID 20728075
acetic acid;methyl 2,2-diaminoacetate
CID 175261115
methyl (2R,3R)-3-amino-2,3-dihydroxypropanoate
CID 135210741
(2S,3R)-2-amino-3-hydroxy-4-methoxy-4-oxobutanoic acid
CID 11008248
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl 2-aminopropanoate
CID 159707893
methyl (2R)-2-amino-3-fluoro-4-methylpentanoate
CID 131230035
methyl (2R)-2-amino-3-ethylpentanoate;hydrochloride
CID 87789576

Frequently Asked Questions

What is the IUPAC name of methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate?
The IUPAC name of methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate (CID 132579014) is methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate.
What is the SMILES notation for methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate?
The canonical SMILES for methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate is [2H]OCC([2H])(C(=O)OC)N([2H])[2H].
What is the InChIKey of methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate?
The InChIKey is ANSUDRATXSJBLY-RSTBHYIISA-N. The full InChI is InChI=1S/C4H9NO3/c1-8-4(7)3(5)2-6/h3,6H,2,5H2,1H3/i3D,6D/hD2.
What are the key properties of methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate?
methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate has a molecular weight of 123.14 g/mol, XLogP of -1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-deuterio-3-deuteriooxy-2-(dideuterioamino)propanoate is sourced from PubChem (CID 132579014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).