2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid

C16H20N2O2 — CID 164588463

IUPAC2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
SMILESCC(C)=CCc1ccc2c(CC(N)C(=O)O)c[nH]c2c1
InChIInChI=1S/C16H20N2O2/c1-10(2)3-4-11-5-6-13-12(8-14(17)16(19)20)9-18-15(13)7-11/h3,5-7,9,14,18H,4,8,17H2,1-2H3,(H,19,20)
InChIKeyXPUOGJPNKWDYTE-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.63
Rot. Bonds5

About 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid

2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid (PubChem CID 164588463) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
PubChem CID164588463
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
SMILESCC(C)=CCc1ccc2c(CC(N)C(=O)O)c[nH]c2c1
InChIInChI=1S/C16H20N2O2/c1-10(2)3-4-11-5-6-13-12(8-14(17)16(19)20)9-18-15(13)7-11/h3,5-7,9,14,18H,4,8,17H2,1-2H3,(H,19,20)
InChIKeyXPUOGJPNKWDYTE-UHFFFAOYSA-N
XLogP2.63
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propan-2-amine
CID 170014024
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
3-methyl-1-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]butane-2,3-diol
CID 85086542
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
6-(3-methylbut-2-enyl)-3-propyl-1H-indole
CID 170014016
2-amino-3-(6-propan-2-yl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 158407145
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
2-amino-3-[4-hydroxy-7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
CID 164872796
acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid
CID 54609543
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid (CID 164588463) is 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid is CC(C)=CCc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.
What is the InChIKey of 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is XPUOGJPNKWDYTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(2)3-4-11-5-6-13-12(8-14(17)16(19)20)9-18-15(13)7-11/h3,5-7,9,14,18H,4,8,17H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 164588463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).