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

C22H23BrN4O4 — CID 70275744

IUPAC2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H11BrN2O2.C11H12N2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-2,4-5,9,14H,3,13H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15)/t;9-/m.1/s1
InChIKeyIGXWUCDEEDIGDB-YYVQYPFISA-N
MW487.35 g/mol
LogP3.01
Rot. Bonds6

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

2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70275744) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
PubChem CID70275744
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Name2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H11BrN2O2.C11H12N2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-2,4-5,9,14H,3,13H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15)/t;9-/m.1/s1
InChIKeyIGXWUCDEEDIGDB-YYVQYPFISA-N
XLogP3.01
TPSA158.22 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 53.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid (CID 70275744) is 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid is NC(Cc1c[nH]c2ccc(Br)cc12)C(=O)O.N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IGXWUCDEEDIGDB-YYVQYPFISA-N. The full InChI is InChI=1S/C11H11BrN2O2.C11H12N2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-2,4-5,9,14H,3,13H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15)/t;9-/m.1/s1.
What are the key properties of 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid?
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 487.35 g/mol, XLogP of 3.01, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70275744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).