(2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid

C11H12N2O2 — CID 59373185

IUPAC(2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid
SMILES[2H]c1[nH]c2ccccc2c1C[C@H](N)C(=O)O
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/i6D
InChIKeyQIVBCDIJIAJPQS-JNRDTBKQSA-N
MW205.24 g/mol
LogP1.12
Rot. Bonds3

About (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid (PubChem CID 59373185) has the molecular formula C11H12N2O2 and a molecular weight of 205.24 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid
PubChem CID59373185
Molecular FormulaC11H12N2O2
Molecular Weight205.24 g/mol
Exact Mass205.10
IUPAC Name(2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid
SMILES[2H]c1[nH]c2ccccc2c1C[C@H](N)C(=O)O
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/i6D
InChIKeyQIVBCDIJIAJPQS-JNRDTBKQSA-N
XLogP1.12
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.24
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
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2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
(2R)-2-amino-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
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acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
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CID 67632741

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid (CID 59373185) is (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid is [2H]c1[nH]c2ccccc2c1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid?
The InChIKey is QIVBCDIJIAJPQS-JNRDTBKQSA-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/i6D.
What are the key properties of (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid has a molecular weight of 205.24 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-deuterio-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 59373185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).