(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid

C14H16N2O2 — CID 138470175

IUPAC(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
SMILESC=CCc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12
InChIInChI=1S/C14H16N2O2/c1-2-4-9-5-3-6-11-10(8-16-13(9)11)7-12(15)14(17)18/h2-3,5-6,8,12,16H,1,4,7,15H2,(H,17,18)/t12-/m0/s1
InChIKeyOEEBTMXXSPUWGR-LBPRGKRZSA-N
MW244.29 g/mol
LogP1.85
Rot. Bonds5

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

(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid (PubChem CID 138470175) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
PubChem CID138470175
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid
SMILESC=CCc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12
InChIInChI=1S/C14H16N2O2/c1-2-4-9-5-3-6-11-10(8-16-13(9)11)7-12(15)14(17)18/h2-3,5-6,8,12,16H,1,4,7,15H2,(H,17,18)/t12-/m0/s1
InChIKeyOEEBTMXXSPUWGR-LBPRGKRZSA-N
XLogP1.85
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.85
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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid (CID 138470175) is (2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid is C=CCc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12.
What is the InChIKey of (2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid?
The InChIKey is OEEBTMXXSPUWGR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-4-9-5-3-6-11-10(8-16-13(9)11)7-12(15)14(17)18/h2-3,5-6,8,12,16H,1,4,7,15H2,(H,17,18)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(7-prop-2-enyl-1H-indol-3-yl)propanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.85, 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-prop-2-enyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 138470175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).