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

C15H18N2O3 — CID 119236973

IUPAC3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)CCn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-11(15(19)20)10-16-14(18)7-9-17-8-6-12-4-2-3-5-13(12)17/h2-6,8,11H,7,9-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyZYULAJGDPPEIQW-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.87
Rot. Bonds6

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

3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid (PubChem CID 119236973) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid
PubChem CID119236973
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid
SMILESCC(CNC(=O)CCn1ccc2ccccc21)C(=O)O
InChIInChI=1S/C15H18N2O3/c1-11(15(19)20)10-16-14(18)7-9-17-8-6-12-4-2-3-5-13(12)17/h2-6,8,11H,7,9-10H2,1H3,(H,16,18)(H,19,20)
InChIKeyZYULAJGDPPEIQW-UHFFFAOYSA-N
XLogP1.87
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(3-indol-1-ylpropanoylamino)ethoxy]propanoic acid
CID 110495262
N-(3-hydroxybutyl)-3-indol-1-ylpropanamide
CID 111429170
N-[2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]-3-indol-1-ylpropanamide
CID 18129742
N-[2-(diethylamino)ethyl]-3-indol-1-ylpropanamide
CID 84556794
2-(3-indol-1-ylpropanoylamino)-2-methylbutanoic acid
CID 119199226
3-indol-1-yl-N-[2-(2-methylphenyl)ethyl]propanamide
CID 18114637
4-[(3-indol-1-ylpropanoylamino)methyl]benzoate
CID 9292192
N-[3-[benzyl(methyl)amino]propyl]-3-indol-1-ylpropanamide
CID 18118692
3-indol-1-yl-N-(2-methylsulfonylethylsulfonyl)propanamide
CID 75386486
N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-indol-1-ylpropanamide
CID 49089739
3-indol-1-yl-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]propanamide
CID 31002408
3-indol-1-yl-N-[1-(5-methylfuran-2-yl)ethyl]propanamide
CID 47018589

Frequently Asked Questions

What is the IUPAC name of 3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid?
The IUPAC name of 3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid (CID 119236973) is 3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid is CC(CNC(=O)CCn1ccc2ccccc21)C(=O)O.
What is the InChIKey of 3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid?
The InChIKey is ZYULAJGDPPEIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(15(19)20)10-16-14(18)7-9-17-8-6-12-4-2-3-5-13(12)17/h2-6,8,11H,7,9-10H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid?
3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid has a molecular weight of 274.32 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-indol-1-ylpropanoylamino)-2-methylpropanoic acid is sourced from PubChem (CID 119236973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).