(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid

C12H14N2O2 — CID 676159

IUPAC(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIInChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyZADWXFSZEAPBJS-JTQLQIEISA-N
MW218.26 g/mol
LogP1.13
Rot. Bonds3

About (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid

(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid (PubChem CID 676159) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid
PubChem CID676159
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid
SMILESCn1cc(C[C@H](N)C(=O)O)c2ccccc21
InChIInChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyZADWXFSZEAPBJS-JTQLQIEISA-N
XLogP1.13
TPSA68.25 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 ≤ 51.13
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-(1-methylindol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid (CID 676159) is (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid is Cn1cc(C[C@H](N)C(=O)O)c2ccccc21.
What is the InChIKey of (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid?
The InChIKey is ZADWXFSZEAPBJS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14-7-8(6-10(13)12(15)16)9-4-2-3-5-11(9)14/h2-5,7,10H,6,13H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid?
(2S)-2-amino-3-(1-methylindol-3-yl)propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.13, 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-(1-methylindol-3-yl)propanoic acid is sourced from PubChem (CID 676159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).