(2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid

C11H12N2O3 — CID 71749398

IUPAC(2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c(O)c([2H])c2c1C[C@H](N)C(=O)O
InChIInChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1/i1D,2D,4D,5D
InChIKeyLDCYZAJDBXYCGN-RUTJMMHGSA-N
MW224.25 g/mol
LogP0.83
Rot. Bonds3

About (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 71749398) has the molecular formula C11H12N2O3 and a molecular weight of 224.25 g/mol. Its IUPAC name is (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID71749398
Molecular FormulaC11H12N2O3
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name(2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid
SMILES[2H]c1[nH]c2c([2H])c([2H])c(O)c([2H])c2c1C[C@H](N)C(=O)O
InChIInChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1/i1D,2D,4D,5D
InChIKeyLDCYZAJDBXYCGN-RUTJMMHGSA-N
XLogP0.83
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-(2,4,5,6,7-pentadeuterio-1H-indol-3-yl)propanoic acid
CID 58478580
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)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
2-amino-3-(6-amino-7-hydroxy-1H-indol-3-yl)propanoic acid
CID 134607267
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid (CID 71749398) is (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid is [2H]c1[nH]c2c([2H])c([2H])c(O)c([2H])c2c1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is LDCYZAJDBXYCGN-RUTJMMHGSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1/i1D,2D,4D,5D.
What are the key properties of (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 224.25 g/mol, XLogP of 0.83, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2,4,6,7-tetradeuterio-5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 71749398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).