(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid

C11H11BrN2O2 — CID 644329

IUPAC(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
InChIKeyKZDNJQUJBMDHJW-VIFPVBQESA-N
MW283.12 g/mol
LogP1.88
Rot. Bonds3

About (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid (PubChem CID 644329) has the molecular formula C11H11BrN2O2 and a molecular weight of 283.12 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
PubChem CID644329
Molecular FormulaC11H11BrN2O2
Molecular Weight283.12 g/mol
Exact Mass282.00
IUPAC Name(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O
InChIInChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
InChIKeyKZDNJQUJBMDHJW-VIFPVBQESA-N
XLogP1.88
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.12
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid (CID 644329) is (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid?
The InChIKey is KZDNJQUJBMDHJW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H11BrN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid has a molecular weight of 283.12 g/mol, XLogP of 1.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 644329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).