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

C13H16N2O2 — CID 67628327

IUPAC(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
SMILESCN[C@@H](Cc1c(C)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-8-10(7-12(14-2)13(16)17)9-5-3-4-6-11(9)15-8/h3-6,12,14-15H,7H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyGAVRXWDJWMGBOL-LBPRGKRZSA-N
MW232.28 g/mol
LogP1.69
Rot. Bonds4

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

(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 67628327) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
PubChem CID67628327
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid
SMILESCN[C@@H](Cc1c(C)[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C13H16N2O2/c1-8-10(7-12(14-2)13(16)17)9-5-3-4-6-11(9)15-8/h3-6,12,14-15H,7H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyGAVRXWDJWMGBOL-LBPRGKRZSA-N
XLogP1.69
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.69
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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Related Compounds

2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 43630780
(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoic acid
CID 159251038
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
methyl (2S)-3-(2-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 71092164
1-methyl-3-[(2-methyl-1H-indol-3-yl)methyl]urea
CID 115169132
2-amino-N,N-dimethyl-3-(2-methyl-1H-indol-3-yl)propanamide
CID 116850216
N-methyl-2-[1-(2-methyl-1H-indol-3-yl)propan-2-yl]aniline
CID 15305921
phenyl N-[(2R)-3-(2-methyl-1H-indol-3-yl)-1-oxo-1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 44608889
N-[1-(2-methyl-1H-indol-3-yl)propan-2-yl]methanimine
CID 147557475
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053
(2S,3S)-3-methyl-2-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]pentanoic acid
CID 119194327

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid (CID 67628327) is (2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid is CN[C@@H](Cc1c(C)[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is GAVRXWDJWMGBOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8-10(7-12(14-2)13(16)17)9-5-3-4-6-11(9)15-8/h3-6,12,14-15H,7H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid?
(2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 232.28 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-(2-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 67628327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).