(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid

C12H14N2O2 — CID 12991541

IUPAC(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2ccccc2c1C[C@H](N)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyBXJSOEWOQDVGJW-JTQLQIEISA-N
MW218.26 g/mol
LogP1.43
Rot. Bonds3

About (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 12991541) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid
PubChem CID12991541
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid
SMILESCc1[nH]c2ccccc2c1C[C@H](N)C(=O)O
InChIInChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1
InChIKeyBXJSOEWOQDVGJW-JTQLQIEISA-N
XLogP1.43
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid (CID 12991541) is (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid is Cc1[nH]c2ccccc2c1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is BXJSOEWOQDVGJW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O2/c1-7-9(6-10(13)12(15)16)8-4-2-3-5-11(8)14-7/h2-5,10,14H,6,13H2,1H3,(H,15,16)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(2-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 218.26 g/mol, XLogP of 1.43, 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-(2-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 12991541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).