(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate

C11H12N2O2 — CID 6923516

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IUPAC(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate
SMILES[NH3+][C@@H](Cc1c[nH]c2ccccc12)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
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
MW204.23 g/mol
LogP-0.93
Rot. Bonds3

About (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate

(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate (PubChem CID 6923516) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate
PubChem CID6923516
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate
SMILES[NH3+][C@@H](Cc1c[nH]c2ccccc12)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
InChIKeyQIVBCDIJIAJPQS-VIFPVBQESA-N
XLogP-0.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate?
The IUPAC name of (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate (CID 6923516) is (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate is [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-].
What is the InChIKey of (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate?
The InChIKey is QIVBCDIJIAJPQS-VIFPVBQESA-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.
What are the key properties of (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate?
(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate has a molecular weight of 204.23 g/mol, XLogP of -0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 6923516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).