(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid

C8H15NO4 — CID 117064409

IUPAC(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid
SMILES[2H][13C]([2H])([2H])[13C@]([2H])(NC(=O)OC(C)(C)C)[13C](=O)O
InChIInChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1/i1+1D3,5+1D,6+1
InChIKeyQVHJQCGUWFKTSE-KFGGSPPGSA-N
MW196.21 g/mol
LogP0.98
Rot. Bonds3

About (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid

(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid (PubChem CID 117064409) has the molecular formula C8H15NO4 and a molecular weight of 196.21 g/mol. Its IUPAC name is (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid.

Molecular Properties

Compound Name(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid
PubChem CID117064409
Molecular FormulaC8H15NO4
Molecular Weight196.21 g/mol
Exact Mass196.14
IUPAC Name(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid
SMILES[2H][13C]([2H])([2H])[13C@]([2H])(NC(=O)OC(C)(C)C)[13C](=O)O
InChIInChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1/i1+1D3,5+1D,6+1
InChIKeyQVHJQCGUWFKTSE-KFGGSPPGSA-N
XLogP0.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
CID 10241746
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-2,3,3,4,5,5,5-heptadeuterio-4-(deuteriomethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 87294023
(2S)-5,5,5-trideuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrate
CID 71308985
(2S)-2,3,3,4,5-pentadeuterio-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 88532736
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
2-ethylbutyl 2,3-dideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 175260689
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-3,3-diamino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 154966120
(2R,3S)-2-fluoro-4-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 130606798

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid?
The IUPAC name of (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid (CID 117064409) is (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid.
What is the SMILES notation for (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid?
The canonical SMILES for (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid is [2H][13C]([2H])([2H])[13C@]([2H])(NC(=O)OC(C)(C)C)[13C](=O)O.
What is the InChIKey of (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid?
The InChIKey is QVHJQCGUWFKTSE-KFGGSPPGSA-N. The full InChI is InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1/i1+1D3,5+1D,6+1.
What are the key properties of (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid?
(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid has a molecular weight of 196.21 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid is sourced from PubChem (CID 117064409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).