(2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid

C11H12N2O2 — CID 175916609

IUPAC(2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C([2H])([2H])[C@@]([2H])(C(=O)O)N([2H])[2H]
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i1D,2D,3D,4D,5D2,6D,9D/hD2
InChIKeyQIVBCDIJIAJPQS-OEECNTBYSA-N
MW214.29 g/mol
LogP1.12
Rot. Bonds4

About (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid

(2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid (PubChem CID 175916609) has the molecular formula C11H12N2O2 and a molecular weight of 214.29 g/mol. Its IUPAC name is (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
PubChem CID175916609
Molecular FormulaC11H12N2O2
Molecular Weight214.29 g/mol
Exact Mass214.15
IUPAC Name(2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C([2H])([2H])[C@@]([2H])(C(=O)O)N([2H])[2H]
InChIInChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i1D,2D,3D,4D,5D2,6D,9D/hD2
InChIKeyQIVBCDIJIAJPQS-OEECNTBYSA-N
XLogP1.12
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
CID 58478580
(2S)-2,3,3-trideuterio-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[2,3,5,6-tetradeuterio-4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 46842912
(2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid
CID 71749398
(4,5,6,7-tetradeuterio-1H-indol-3-yl)methanamine
CID 169442467
(2S)-2-[[5-[2-(4-methylphenyl)ethynyl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
CID 46842800
2,2-dideuterio-2-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)acetic acid
CID 162642309
(2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid
CID 59373185
(2S)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)-2-[[5-[2-[4-(trideuteriomethyl)phenyl]ethynyl]thiophen-2-yl]sulfonylamino]propanoic acid
CID 46842802
(2R)-2-amino-2,3,3-trideuterio-3-(3-deuterio-4-hydroxyphenyl)propanoic acid
CID 46200028
(2R)-2-[2-(3-methylphenyl)ethynyl-thiophen-2-ylsulfonylamino]-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
CID 155013132
(2S)-5-amino-2,3,3,4-tetradeuterio-2-(dideuterioamino)-5-oxopentanoic acid
CID 166070226
2-amino-2,3,3-trideuterio-3-phenylpropanoic acid
CID 134866153

Frequently Asked Questions

What is the IUPAC name of (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid (CID 175916609) is (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid is [2H]c1[nH]c2c([2H])c([2H])c([2H])c([2H])c2c1C([2H])([2H])[C@@]([2H])(C(=O)O)N([2H])[2H].
What is the InChIKey of (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
The InChIKey is QIVBCDIJIAJPQS-OEECNTBYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/i1D,2D,3D,4D,5D2,6D,9D/hD2.
What are the key properties of (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid?
(2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid has a molecular weight of 214.29 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3,3-trideuterio-2-(dideuterioamino)-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175916609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).