2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid

C16H20N2O3 — CID 119228729

IUPAC2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid
SMILESCc1cccc2[nH]cc(CC(=O)N(C)CC(C)C(=O)O)c12
InChIInChI=1S/C16H20N2O3/c1-10-5-4-6-13-15(10)12(8-17-13)7-14(19)18(3)9-11(2)16(20)21/h4-6,8,11,17H,7,9H2,1-3H3,(H,20,21)
InChIKeyMYHZOHCBZDAGLE-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.20
Rot. Bonds5

About 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid

2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid (PubChem CID 119228729) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid
PubChem CID119228729
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid
SMILESCc1cccc2[nH]cc(CC(=O)N(C)CC(C)C(=O)O)c12
InChIInChI=1S/C16H20N2O3/c1-10-5-4-6-13-15(10)12(8-17-13)7-14(19)18(3)9-11(2)16(20)21/h4-6,8,11,17H,7,9H2,1-3H3,(H,20,21)
InChIKeyMYHZOHCBZDAGLE-UHFFFAOYSA-N
XLogP2.20
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 120524391
3-[[2-(2-chloro-3-methylphenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 122111534
3-[[2-(6-fluoro-1H-indol-3-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119228796
1-(4-methyl-1H-indol-3-yl)propan-2-one
CID 28806622
2-(4-methyl-1H-indol-3-yl)acetamide
CID 24905096
2-methyl-1-(4-methyl-1H-indol-3-yl)propan-2-ol
CID 117194759
3-[1H-indol-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 65067496
(2S)-2-azaniumyl-3-(4-methyl-1H-indol-3-yl)propanoate
CID 6951138
2-methyl-3-[methyl-[2-(2-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119228442
3-(4-methyl-1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 46737429
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
3-[[2-(4-methoxy-1H-indol-3-yl)acetyl]amino]-2-methylpropanoic acid
CID 120525846

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid (CID 119228729) is 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid is Cc1cccc2[nH]cc(CC(=O)N(C)CC(C)C(=O)O)c12.
What is the InChIKey of 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid?
The InChIKey is MYHZOHCBZDAGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10-5-4-6-13-15(10)12(8-17-13)7-14(19)18(3)9-11(2)16(20)21/h4-6,8,11,17H,7,9H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid?
2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl-[2-(4-methyl-1H-indol-3-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 119228729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).