(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid

C8H15NO4 — CID 10241746

IUPAC(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
SMILES[2H]C([2H])([2H])[13C@H]([15NH]C(=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/i1D3,5+1,6+1,9+1
InChIKeyQVHJQCGUWFKTSE-LVOQIGFASA-N
MW195.21 g/mol
LogP0.98
Rot. Bonds3

About (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid

(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid (PubChem CID 10241746) has the molecular formula C8H15NO4 and a molecular weight of 195.21 g/mol. Its IUPAC name is (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid.

Molecular Properties

Compound Name(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
PubChem CID10241746
Molecular FormulaC8H15NO4
Molecular Weight195.21 g/mol
Exact Mass195.12
IUPAC Name(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid
SMILES[2H]C([2H])([2H])[13C@H]([15NH]C(=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/i1D3,5+1,6+1,9+1
InChIKeyQVHJQCGUWFKTSE-LVOQIGFASA-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 ≤ 500195.21
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-2,3,3,3-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino](1,2,3-13C3)propanoic acid
CID 117064409
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 160991671
1-hydroxypyrrolidine-2,5-dione;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67713087
2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;pyridine
CID 175326422
(2S)-2-amino-3,3,3-trideuteriopropanamide;azane;tert-butyl N-[(2S)-3-amino-1,1,1-trideuterio-3-oxopropan-2-yl]carbamate;2-methylpropyl carbonochloridate;(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;dihydrochloride
CID 159664769
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate
CID 7015295
tert-butyl N-(4,4-dimethyl-3-oxopentan-2-yl)carbamate
CID 72641150
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoic acid
CID 18631504

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid?
The IUPAC name of (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid (CID 10241746) is (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid.
What is the SMILES notation for (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid?
The canonical SMILES for (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid is [2H]C([2H])([2H])[13C@H]([15NH]C(=O)OC(C)(C)C)[13C](=O)O.
What is the InChIKey of (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid?
The InChIKey is QVHJQCGUWFKTSE-LVOQIGFASA-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/i1D3,5+1,6+1,9+1.
What are the key properties of (2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid?
(2S)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid has a molecular weight of 195.21 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)-3,3,3-trideuterio-2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino](1,2-13C2)propanoic acid is sourced from PubChem (CID 10241746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).