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

C16H20N2O2 — CID 45479458

IUPAC(2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
SMILESCC(C)=CCc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12
InChIInChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyOLFAGKNOXHVNHG-AWEZNQCLSA-N
MW272.35 g/mol
LogP2.63
Rot. Bonds5

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

(2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid (PubChem CID 45479458) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
PubChem CID45479458
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
SMILESCC(C)=CCc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12
InChIInChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyOLFAGKNOXHVNHG-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid (CID 45479458) is (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid is CC(C)=CCc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12.
What is the InChIKey of (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
The InChIKey is OLFAGKNOXHVNHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-10(2)6-7-11-4-3-5-13-12(9-18-15(11)13)8-14(17)16(19)20/h3-6,9,14,18H,7-8,17H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[7-(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 (2S)-2-amino-3-[7-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 45479458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).