(2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid

C6H13NO2 — CID 158059410

IUPAC(2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid
SMILES[2H][C@@H](C)[13C@@]([2H])([13C@H]([15NH2])[13C](=O)O)[12C]([2H])([2H])[2H]
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/i2+0D3,3D,4+1D,5+1,6+1,7+1/t3-,4-,5-
InChIKeyAGPKZVBTJJNPAG-UPDVTYBXSA-N
MW140.16 g/mol
LogP0.44
Rot. Bonds4

About (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid

(2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid (PubChem CID 158059410) has the molecular formula C6H13NO2 and a molecular weight of 140.16 g/mol. Its IUPAC name is (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid.

Molecular Properties

Compound Name(2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid
PubChem CID158059410
Molecular FormulaC6H13NO2
Molecular Weight140.16 g/mol
Exact Mass140.13
IUPAC Name(2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid
SMILES[2H][C@@H](C)[13C@@]([2H])([13C@H]([15NH2])[13C](=O)O)[12C]([2H])([2H])[2H]
InChIInChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/i2+0D3,3D,4+1D,5+1,6+1,7+1/t3-,4-,5-
InChIKeyAGPKZVBTJJNPAG-UPDVTYBXSA-N
XLogP0.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,4,4-tetradeuterio-2-(dideuterioamino)-3-(trideuteriomethyl)pentanoic acid
CID 102504700
(2S)-2-amino-2,3,3,3-tetradeuterio(1,2,3-13C3)propanoic acid
CID 117059701
2-amino-3-deuterio-3-methylbutanoic acid
CID 59859246
(2S,3R)-2-amino-3-deuterio-3-hydroxybutanoic acid
CID 10582778
(2S)-2-amino-3-ethylpentanoic acid
CID 10125066
2,3-diaminopentanoic acid
CID 22719142
(2S,4S)-2-amino-3,4,5,5,5-pentadeuterio-4-(113C)methylpentanoic acid
CID 10920571
(2S)-2-amino-2,3-dideuterio-3-methylpentanoic acid
CID 164674066
2,3-diaminobutanoic acid;hydrobromide
CID 84819421
(2R,3R)-2,3-diaminobutanoic acid;dihydrochloride
CID 71463685
(2R,3S)-2,3-diaminobutanoic acid;dihydrochloride
CID 15941603
(2S,3S)-2-amino-3-(113C)methylpentanoic acid
CID 10606774

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid?
The IUPAC name of (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid (CID 158059410) is (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid.
What is the SMILES notation for (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid?
The canonical SMILES for (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid is [2H][C@@H](C)[13C@@]([2H])([13C@H]([15NH2])[13C](=O)O)[12C]([2H])([2H])[2H].
What is the InChIKey of (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid?
The InChIKey is AGPKZVBTJJNPAG-UPDVTYBXSA-N. The full InChI is InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1/i2+0D3,3D,4+1D,5+1,6+1,7+1/t3-,4-,5-.
What are the key properties of (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid?
(2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid has a molecular weight of 140.16 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2-(15N)azanyl-3,4-dideuterio-3-(trideuterio(112C)methyl)(1,2,3-13C3)pentanoic acid is sourced from PubChem (CID 158059410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).