(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid

C9H17NO4 — CID 58097600

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m0/s1/i5D3
InChIKeyVLHQXRIIQSTJCQ-CTJQVZHFSA-N
MW206.26 g/mol
LogP1.33
Rot. Bonds3

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid (PubChem CID 58097600) has the molecular formula C9H17NO4 and a molecular weight of 206.26 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid
PubChem CID58097600
Molecular FormulaC9H17NO4
Molecular Weight206.26 g/mol
Exact Mass206.13
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid
SMILES[2H]C([2H])([2H])N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O
InChIInChI=1S/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m0/s1/i5D3
InChIKeyVLHQXRIIQSTJCQ-CTJQVZHFSA-N
XLogP1.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid (CID 58097600) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid is [2H]C([2H])([2H])N(C(=O)OC(C)(C)C)[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid?
The InChIKey is VLHQXRIIQSTJCQ-CTJQVZHFSA-N. The full InChI is InChI=1S/C9H17NO4/c1-6(7(11)12)10(5)8(13)14-9(2,3)4/h6H,1-5H3,(H,11,12)/t6-/m0/s1/i5D3.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid has a molecular weight of 206.26 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(trideuteriomethyl)amino]propanoic acid is sourced from PubChem (CID 58097600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).