2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid

C15H16N2O4 — CID 24847656

IUPAC2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H16N2O4/c1-8(2)12(15(20)21)17-14(19)13(18)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,17,19)(H,20,21)
InChIKeyZNPRCYONGRYBAZ-UHFFFAOYSA-N
MW288.30 g/mol
LogP1.58
Rot. Bonds5

About 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid

2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid (PubChem CID 24847656) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid
PubChem CID24847656
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C15H16N2O4/c1-8(2)12(15(20)21)17-14(19)13(18)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,17,19)(H,20,21)
InChIKeyZNPRCYONGRYBAZ-UHFFFAOYSA-N
XLogP1.58
TPSA99.26 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Bq-123
CID 443289
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
Valyltryptophan
CID 168182
L-Valine, N-((1-(5-fluoropentyl)-1H-indol-3-yl)carbonyl)-3-methyl-, methyl ester
CID 129597835
Golotimod
CID 6992140
Indole-3-acetyl-aspartic acid
CID 4656408
Ala-Trp
CID 85362
3-Acetylindole
CID 12802
1H-indole-3-carboxamide
CID 2192542
Hemiasterlin
CID 5352092
N-acetyl-D-tryptophan
CID 439917

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid (CID 24847656) is 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(=O)c1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid?
The InChIKey is ZNPRCYONGRYBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-8(2)12(15(20)21)17-14(19)13(18)10-7-16-11-6-4-3-5-9(10)11/h3-8,12,16H,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid?
2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid has a molecular weight of 288.30 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1H-indol-3-yl)-2-oxoacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 24847656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).