2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid

C16H20N2O3 — CID 119199226

IUPAC2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-3-16(2,15(20)21)17-14(19)9-11-18-10-8-12-6-4-5-7-13(12)18/h4-8,10H,3,9,11H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyMMPVWQUTZJESBS-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.40
Rot. Bonds6

About 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid

2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid (PubChem CID 119199226) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid
PubChem CID119199226
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C16H20N2O3/c1-3-16(2,15(20)21)17-14(19)9-11-18-10-8-12-6-4-5-7-13(12)18/h4-8,10H,3,9,11H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyMMPVWQUTZJESBS-UHFFFAOYSA-N
XLogP2.40
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-ethylpent-1-yn-3-yl)-3-indol-1-ylpropanamide
CID 18273092
2-[3-(benzimidazol-1-yl)propanoylamino]-2-methylbutanoic acid
CID 79789545
3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid
CID 119236973
4-indol-1-yl-2,2-dimethylbutanoic acid
CID 65248466
N-(3-hydroxybutyl)-3-indol-1-ylpropanamide
CID 111429170
N-[2-(diethylamino)ethyl]-3-indol-1-ylpropanamide
CID 84556794
N-tert-butyl-2-indol-1-ylacetamide
CID 47348922
3-indol-1-yl-N-[1-(4-methoxyphenyl)propyl]propanamide
CID 18115503
2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid
CID 110495262
acetic acid;1-butylindole
CID 162326365
N-(4-aminophenyl)-3-indol-1-ylpropanamide
CID 43247263
3-indol-1-yl-N-(2-methylsulfonylethylsulfonyl)propanamide
CID 75386486

Frequently Asked Questions

What is the IUPAC name of 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid?
The IUPAC name of 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid (CID 119199226) is 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid?
The canonical SMILES for 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid is CCC(C)(NC(=O)CCn1ccc2ccccc21)C(=O)O.
What is the InChIKey of 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid?
The InChIKey is MMPVWQUTZJESBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-16(2,15(20)21)17-14(19)9-11-18-10-8-12-6-4-5-7-13(12)18/h4-8,10H,3,9,11H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid?
2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid is sourced from PubChem (CID 119199226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).