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

C13H15N3O3 — CID 115181305

IUPAC3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C13H15N3O3/c14-10(5-12(17)18)13(19)16-7-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18)
InChIKeyABRKMFHUBMHXEW-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.59
Rot. Bonds5

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

3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid (PubChem CID 115181305) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
PubChem CID115181305
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid
SMILESNC(CC(=O)O)C(=O)NCc1c[nH]c2ccccc12
InChIInChI=1S/C13H15N3O3/c14-10(5-12(17)18)13(19)16-7-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18)
InChIKeyABRKMFHUBMHXEW-UHFFFAOYSA-N
XLogP0.59
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-indol-3-ylmethylamino)-3-methyl-4-oxobutanoic acid
CID 115164587
(3S)-3-amino-4-[[(1R)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-oxobutanoic acid
CID 175730564
(3S)-3-amino-6-(1H-indol-3-yl)-4-oxohexanoic acid
CID 173302249
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68987869
3-amino-4-[[1-[[2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18253446
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
3-amino-4-[[2-[[1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249574
2-amino-3-(1H-indol-3-yl)-N-(1H-pyrrol-3-ylmethyl)propanamide
CID 106384838
2-amino-3-(1H-indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 57128204
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 19944990
3-amino-4-[[1-[[3-carboxy-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18248178

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid (CID 115181305) is 3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid is NC(CC(=O)O)C(=O)NCc1c[nH]c2ccccc12.
What is the InChIKey of 3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid?
The InChIKey is ABRKMFHUBMHXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-10(5-12(17)18)13(19)16-7-8-6-15-11-4-2-1-3-9(8)11/h1-4,6,10,15H,5,7,14H2,(H,16,19)(H,17,18).
What are the key properties of 3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid?
3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid has a molecular weight of 261.28 g/mol, XLogP of 0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(1H-indol-3-ylmethylamino)-4-oxobutanoic acid is sourced from PubChem (CID 115181305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).