(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid

C11H12N2O2 — CID 162642150

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
SMILESN[13C@@H]([13CH2][13c]1[13cH][nH][13c]2[13cH][13cH][13cH][13cH][13c]12)[13C](=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/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1
InChIKeyQIVBCDIJIAJPQS-WQQZOYGJSA-N
MW215.14 g/mol
LogP1.12
Rot. Bonds3

About (2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid

(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid (PubChem CID 162642150) has the molecular formula C11H12N2O2 and a molecular weight of 215.14 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
PubChem CID162642150
Molecular FormulaC11H12N2O2
Molecular Weight215.14 g/mol
Exact Mass215.13
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
SMILESN[13C@@H]([13CH2][13c]1[13cH][nH][13c]2[13cH][13cH][13cH][13cH][13c]12)[13C](=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/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1
InChIKeyQIVBCDIJIAJPQS-WQQZOYGJSA-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 ≤ 500215.14
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)propanoic acid
CID 6305
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CID 19909490
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
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CID 121440286
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid (CID 162642150) is (2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid is N[13C@@H]([13CH2][13c]1[13cH][nH][13c]2[13cH][13cH][13cH][13cH][13c]12)[13C](=O)O.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid?
The InChIKey is QIVBCDIJIAJPQS-WQQZOYGJSA-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/i1+1,2+1,3+1,4+1,5+1,6+1,7+1,8+1,9+1,10+1,11+1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid?
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid has a molecular weight of 215.14 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-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid is sourced from PubChem (CID 162642150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).