4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid

C14H16N2O3 — CID 115164587

IUPAC4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-9(6-13(17)18)14(19)16-8-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9,15H,6,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyZUMNYKHMFKYTIP-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.89
Rot. Bonds5

About 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid

4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid (PubChem CID 115164587) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
PubChem CID115164587
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
SMILESCC(CC(=O)O)C(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-9(6-13(17)18)14(19)16-8-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9,15H,6,8H2,1H3,(H,16,19)(H,17,18)
InChIKeyZUMNYKHMFKYTIP-UHFFFAOYSA-N
XLogP1.89
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
CID 115181305
[3-(1H-indol-3-yl)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl]carbamic acid;hydrate
CID 174323303
2-(1H-indol-3-ylmethylamino)propanoic acid
CID 62324113
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
N-[(3,4-dihydroxyphenyl)methyl]-3-(1H-indol-3-yl)-2-methylpropanamide
CID 70160522
(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
2-(1H-indol-3-ylmethylamino)-N-methylpropanamide
CID 61057745
(2R)-N-benzyl-3-(1H-indol-3-yl)-2-[[(E)-4-oxopent-2-en-2-yl]amino]propanamide
CID 51398273
(2R)-2-acetamido-N-[(2-fluorophenyl)methyl]-3-(1H-indol-3-yl)propanamide
CID 2206716
2-[[2-(2-aminopropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]butanedioic acid
CID 18218546
(2S)-N-benzyl-2-(dimethylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
CID 110286534

Frequently Asked Questions

What is the IUPAC name of 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid (CID 115164587) is 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid is CC(CC(=O)O)C(=O)NCc1c[nH]c2ccccc12.
What is the InChIKey of 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid?
The InChIKey is ZUMNYKHMFKYTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-9(6-13(17)18)14(19)16-8-10-7-15-12-5-3-2-4-11(10)12/h2-5,7,9,15H,6,8H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid?
4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.89, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 115164587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).