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

C16H20N2O2 — CID 50908581

IUPAC2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
SMILESCC(C)=CCn1cc(CC(N)C(=O)O)c2ccccc21
InChIInChI=1S/C16H20N2O2/c1-11(2)7-8-18-10-12(9-14(17)16(19)20)13-5-3-4-6-15(13)18/h3-7,10,14H,8-9,17H2,1-2H3,(H,19,20)
InChIKeyGUWIUPRCBWJKFS-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.56
Rot. Bonds5

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

2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid (PubChem CID 50908581) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
PubChem CID50908581
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid
SMILESCC(C)=CCn1cc(CC(N)C(=O)O)c2ccccc21
InChIInChI=1S/C16H20N2O2/c1-11(2)7-8-18-10-12(9-14(17)16(19)20)13-5-3-4-6-15(13)18/h3-7,10,14H,8-9,17H2,1-2H3,(H,19,20)
InChIKeyGUWIUPRCBWJKFS-UHFFFAOYSA-N
XLogP2.56
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-methylbut-2-enyl)indol-3-yl]acetic acid
CID 28599761
2-amino-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 134497135
(2S)-2-amino-3-[1-(1-hydroxyethyl)indol-3-yl]propanoic acid
CID 71351502
(2S)-2-amino-3-[1-[2-hydroxy-2-(methanesulfonamido)ethyl]indol-3-yl]propanoic acid
CID 175012542
2-amino-3-(1-butan-2-ylindol-3-yl)propanoic acid
CID 170879782
(2S)-2-amino-3-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]propanoic acid
CID 130476414
(2S)-2-amino-3-[1-[(2S)-2-amino-3-hydroxypropanoyl]indol-3-yl]propanoic acid
CID 57125720
(2S)-2-amino-3-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]propanoic acid
CID 68815263
(2S)-2-amino-3-[1-[(3-methoxyphenyl)methyl]indol-3-yl]propanoic acid
CID 91073519
(2S)-2-amino-3-[1-[(2S,3S)-2-amino-3-methylpentanoyl]indol-3-yl]propanoic acid
CID 57263152
(2S)-2-amino-3-[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]indol-3-yl]propanoic acid
CID 91343590
methyl 2-amino-3-(1-benzylindol-3-yl)propanoate
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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid (CID 50908581) is 2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid is CC(C)=CCn1cc(CC(N)C(=O)O)c2ccccc21.
What is the InChIKey of 2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid?
The InChIKey is GUWIUPRCBWJKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)7-8-18-10-12(9-14(17)16(19)20)13-5-3-4-6-15(13)18/h3-7,10,14H,8-9,17H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid?
2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(3-methylbut-2-enyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 50908581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).