2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid

C16H20N2O3 — CID 164872796

IUPAC2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
SMILESCC(C)=CCc1ccc(O)c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C16H20N2O3/c1-9(2)3-4-10-5-6-13(19)14-11(8-18-15(10)14)7-12(17)16(20)21/h3,5-6,8,12,18-19H,4,7,17H2,1-2H3,(H,20,21)
InChIKeyTYEAKNGREXAGRT-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.34
Rot. Bonds5

About 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid

2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid (PubChem CID 164872796) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
PubChem CID164872796
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
SMILESCC(C)=CCc1ccc(O)c2c(CC(N)C(=O)O)c[nH]c12
InChIInChI=1S/C16H20N2O3/c1-9(2)3-4-10-5-6-13(19)14-11(8-18-15(10)14)7-12(17)16(20)21/h3,5-6,8,12,18-19H,4,7,17H2,1-2H3,(H,20,21)
InChIKeyTYEAKNGREXAGRT-UHFFFAOYSA-N
XLogP2.34
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
CID 164588463
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
2-amino-3-(7-methoxy-4-methyl-1H-indol-3-yl)propanoic acid
CID 82383509
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
CID 138470175
2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
2-amino-3-(6-amino-7-hydroxy-1H-indol-3-yl)propanoic acid
CID 134607267
2-amino-3-(4-amino-1H-indol-3-yl)propanoic acid;ethane
CID 145142447
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
CID 162744818
2-amino-3-(3,4-dihydroxy-2-propan-2-ylphenyl)propanoic acid
CID 22326284

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid (CID 164872796) is 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid is CC(C)=CCc1ccc(O)c2c(CC(N)C(=O)O)c[nH]c12.
What is the InChIKey of 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is TYEAKNGREXAGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-9(2)3-4-10-5-6-13(19)14-11(8-18-15(10)14)7-12(17)16(20)21/h3,5-6,8,12,18-19H,4,7,17H2,1-2H3,(H,20,21).
What are the key properties of 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 164872796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).