(3S)-3-amino-3,4,4-trideuteriopentan-2-one

C5H11NO — CID 58415750

IUPAC(3S)-3-amino-3,4,4-trideuteriopentan-2-one
SMILES[2H]C([2H])(C)[C@]([2H])(N)C(C)=O
InChIInChI=1S/C5H11NO/c1-3-5(6)4(2)7/h5H,3,6H2,1-2H3/t5-/m0/s1/i3D2,5D
InChIKeyDSJKIXDMZZURCK-VOJRKSAOSA-N
MW104.17 g/mol
LogP0.31
Rot. Bonds2

About (3S)-3-amino-3,4,4-trideuteriopentan-2-one

(3S)-3-amino-3,4,4-trideuteriopentan-2-one (PubChem CID 58415750) has the molecular formula C5H11NO and a molecular weight of 104.17 g/mol. Its IUPAC name is (3S)-3-amino-3,4,4-trideuteriopentan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-3,4,4-trideuteriopentan-2-one
PubChem CID58415750
Molecular FormulaC5H11NO
Molecular Weight104.17 g/mol
Exact Mass104.10
IUPAC Name(3S)-3-amino-3,4,4-trideuteriopentan-2-one
SMILES[2H]C([2H])(C)[C@]([2H])(N)C(C)=O
InChIInChI=1S/C5H11NO/c1-3-5(6)4(2)7/h5H,3,6H2,1-2H3/t5-/m0/s1/i3D2,5D
InChIKeyDSJKIXDMZZURCK-VOJRKSAOSA-N
XLogP0.31
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.17
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-4,4-dideuteriopentanoic acid
CID 158119315
ethene;ethyl 2-amino-3-oxobutanoate
CID 88717522
(2S,3S)-2-amino-2,3,4-trideuterio-4-methyl(113C)pentanoic acid
CID 25241075
ethyl 2-acetyl-3,3,4,4,4-pentadeuteriobutanoate
CID 46779959
1,1-diaminopropan-2-one;dihydrochloride
CID 21126739
3-deuteriobutan-2-one
CID 159540848
acetic acid;(2R)-2-aminobutanoic acid
CID 87105922
3,4-diaminohexan-2-one
CID 21059294
2-amino-2,3,3-trideuterio-4-methylpentanoate
CID 101079856
2-aminobutanoic acid;2-methylprop-2-enoic acid
CID 161129910
3,4,4-trideuterio-3-propylhexan-2-one
CID 87158687
(2S,3S)-2-amino-2,3-dideuteriobutanedioic acid
CID 25241352

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3,4,4-trideuteriopentan-2-one?
The IUPAC name of (3S)-3-amino-3,4,4-trideuteriopentan-2-one (CID 58415750) is (3S)-3-amino-3,4,4-trideuteriopentan-2-one.
What is the SMILES notation for (3S)-3-amino-3,4,4-trideuteriopentan-2-one?
The canonical SMILES for (3S)-3-amino-3,4,4-trideuteriopentan-2-one is [2H]C([2H])(C)[C@]([2H])(N)C(C)=O.
What is the InChIKey of (3S)-3-amino-3,4,4-trideuteriopentan-2-one?
The InChIKey is DSJKIXDMZZURCK-VOJRKSAOSA-N. The full InChI is InChI=1S/C5H11NO/c1-3-5(6)4(2)7/h5H,3,6H2,1-2H3/t5-/m0/s1/i3D2,5D.
What are the key properties of (3S)-3-amino-3,4,4-trideuteriopentan-2-one?
(3S)-3-amino-3,4,4-trideuteriopentan-2-one has a molecular weight of 104.17 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3,4,4-trideuteriopentan-2-one is sourced from PubChem (CID 58415750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).