3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid

C16H20N2O3 — CID 64673297

IUPAC3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-16(2,9-15(20)21)18-14(19)8-7-11-10-17-13-6-4-3-5-12(11)13/h3-6,10,17H,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCDVOLFJHUHUXBP-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.47
Rot. Bonds6

About 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid

3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid (PubChem CID 64673297) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
PubChem CID64673297
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)CCc1c[nH]c2ccccc12
InChIInChI=1S/C16H20N2O3/c1-16(2,9-15(20)21)18-14(19)8-7-11-10-17-13-6-4-3-5-12(11)13/h3-6,10,17H,7-9H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyCDVOLFJHUHUXBP-UHFFFAOYSA-N
XLogP2.47
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-hydroxy-2-methylbutan-2-yl)-3-(1H-indol-3-yl)propanamide
CID 115884530
N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 23938574
N-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]pentanamide
CID 113086286
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
2-[4-[3-(1H-indol-3-yl)propanoylamino]phenyl]-2-methylpropanoic acid
CID 167894479
N-(1-amino-2-methylpropan-2-yl)-2-(1H-indol-3-yl)acetamide
CID 55163528
3-(1H-indol-3-yl)-N-(1-phenylethyl)propanamide
CID 582677
N-[1-(2-hydroxyethoxy)-2-methyl-3-phenylpropan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 54089244
N'-[3-(1H-indol-3-yl)propanoyl]benzohydrazide
CID 2086054
3-hydroxy-4-[[2-(1H-indol-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 66002723
3-(1H-indol-3-yl)-N-[(2-methylphenyl)methyl]propanamide
CID 17473957
4-(1H-indol-3-yl)-N-[2-[3-(1H-indol-3-yl)propanoylamino]ethyl]butanamide
CID 42506947

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid (CID 64673297) is 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid is CC(C)(CC(=O)O)NC(=O)CCc1c[nH]c2ccccc12.
What is the InChIKey of 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid?
The InChIKey is CDVOLFJHUHUXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-16(2,9-15(20)21)18-14(19)8-7-11-10-17-13-6-4-3-5-12(11)13/h3-6,10,17H,7-9H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid?
3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-indol-3-yl)propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 64673297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).