(2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid

C12H14N2O2 — CID 89485343

IUPAC(2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid
SMILESCC1(C[C@H](N)C(=O)O)C=Nc2ccccc21
InChIInChI=1S/C12H14N2O2/c1-12(6-9(13)11(15)16)7-14-10-5-3-2-4-8(10)12/h2-5,7,9H,6,13H2,1H3,(H,15,16)/t9-,12?/m0/s1
InChIKeyDFXDLXURFKROTI-QHGLUPRGSA-N
MW218.26 g/mol
LogP1.46
Rot. Bonds3

About (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid

(2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid (PubChem CID 89485343) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid
PubChem CID89485343
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid
SMILESCC1(C[C@H](N)C(=O)O)C=Nc2ccccc21
InChIInChI=1S/C12H14N2O2/c1-12(6-9(13)11(15)16)7-14-10-5-3-2-4-8(10)12/h2-5,7,9H,6,13H2,1H3,(H,15,16)/t9-,12?/m0/s1
InChIKeyDFXDLXURFKROTI-QHGLUPRGSA-N
XLogP1.46
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid (CID 89485343) is (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid is CC1(C[C@H](N)C(=O)O)C=Nc2ccccc21.
What is the InChIKey of (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid?
The InChIKey is DFXDLXURFKROTI-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-12(6-9(13)11(15)16)7-14-10-5-3-2-4-8(10)12/h2-5,7,9H,6,13H2,1H3,(H,15,16)/t9-,12?/m0/s1.
What are the key properties of (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid?
(2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 89485343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).