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

C22H23BrN4O4 — CID 70275743

IUPAC(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](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)/t2*9-/m01/s1
InChIKeyIGXWUCDEEDIGDB-BGZKCOLDSA-N
MW487.35 g/mol
LogP3.01
Rot. Bonds6

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

(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70275743) has the molecular formula C22H23BrN4O4 and a molecular weight of 487.35 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
PubChem CID70275743
Molecular FormulaC22H23BrN4O4
Molecular Weight487.35 g/mol
Exact Mass486.09
IUPAC Name(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](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)/t2*9-/m01/s1
InChIKeyIGXWUCDEEDIGDB-BGZKCOLDSA-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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Related Compounds

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CID 107700
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CID 160511
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CID 96734
CID 96734
CID 88656
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CID 95438
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CID 134906

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid (CID 70275743) is (2S)-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 (2S)-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 (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-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-BGZKCOLDSA-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)/t2*9-/m01/s1.
What are the key properties of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid?
(2S)-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 (2S)-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 70275743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).