(2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid

C5H9NO4 — CID 142386424

IUPAC(2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid
SMILES[2H]C(O)[C@@]([2H])(C(=O)O)N([2H])C(C)=O
InChIInChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1/i2D,4D/hD/t2?,4-
InChIKeyJJIHLJJYMXLCOY-BQNZLWMBSA-N
MW150.15 g/mol
LogP-1.43
Rot. Bonds3

About (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid

(2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid (PubChem CID 142386424) has the molecular formula C5H9NO4 and a molecular weight of 150.15 g/mol. Its IUPAC name is (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid
PubChem CID142386424
Molecular FormulaC5H9NO4
Molecular Weight150.15 g/mol
Exact Mass150.07
IUPAC Name(2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid
SMILES[2H]C(O)[C@@]([2H])(C(=O)O)N([2H])C(C)=O
InChIInChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1/i2D,4D/hD/t2?,4-
InChIKeyJJIHLJJYMXLCOY-BQNZLWMBSA-N
XLogP-1.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.15
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid (CID 142386424) is (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid is [2H]C(O)[C@@]([2H])(C(=O)O)N([2H])C(C)=O.
What is the InChIKey of (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid?
The InChIKey is JJIHLJJYMXLCOY-BQNZLWMBSA-N. The full InChI is InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1/i2D,4D/hD/t2?,4-.
What are the key properties of (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid?
(2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid has a molecular weight of 150.15 g/mol, XLogP of -1.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(deuterio)amino]-2,3-dideuterio-3-hydroxypropanoic acid is sourced from PubChem (CID 142386424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).