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

C16H20N2O2 — CID 11448669

IUPAC(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C[C@H](N)C(=O)O
InChIInChI=1S/C16H20N2O2/c1-4-16(2,3)14-11(9-12(17)15(19)20)10-7-5-6-8-13(10)18-14/h4-8,12,18H,1,9,17H2,2-3H3,(H,19,20)/t12-/m0/s1
InChIKeyXOWJLZPKXHOSPF-LBPRGKRZSA-N
MW272.35 g/mol
LogP2.59
Rot. Bonds5

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

(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid (PubChem CID 11448669) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
PubChem CID11448669
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C[C@H](N)C(=O)O
InChIInChI=1S/C16H20N2O2/c1-4-16(2,3)14-11(9-12(17)15(19)20)10-7-5-6-8-13(10)18-14/h4-8,12,18H,1,9,17H2,2-3H3,(H,19,20)/t12-/m0/s1
InChIKeyXOWJLZPKXHOSPF-LBPRGKRZSA-N
XLogP2.59
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 ≤ 52.59
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

2-amino-3-[2-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 102436901
methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 11111764
2-[2-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]ethyl]isoindole-1,3-dione
CID 22396961
(4R)-4-amino-5-[3-[(2R)-2-amino-2-carboxyethyl]-1H-indol-2-yl]-5-oxopentanoic acid
CID 67457863
(3S,6S)-3-(1H-indol-3-ylmethyl)-6-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]piperazine-2,5-dione
CID 26474524
2-amino-3-(9H-carbazol-3-yl)propanoic acid
CID 67140438
ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 11049693
(2S)-2-amino-3-[2-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1H-indol-3-yl]propanoic acid
CID 11639205
2-amino-N,N-dimethyl-3-(2-methyl-1H-indol-3-yl)propanamide
CID 116850216
acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 88778377
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid (CID 11448669) is (2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid is C=CC(C)(C)c1[nH]c2ccccc2c1C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid?
The InChIKey is XOWJLZPKXHOSPF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-4-16(2,3)14-11(9-12(17)15(19)20)10-7-5-6-8-13(10)18-14/h4-8,12,18H,1,9,17H2,2-3H3,(H,19,20)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.59, 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-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 11448669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).