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

C11H11BrN2O3 — CID 11808688

IUPAC(2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c(Br)[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C11H11BrN2O3/c12-10-7(4-8(13)11(16)17)6-3-5(15)1-2-9(6)14-10/h1-3,8,14-15H,4,13H2,(H,16,17)/t8-/m0/s1
InChIKeyLAAMQURUKUHQPY-QMMMGPOBSA-N
MW299.12 g/mol
LogP1.59
Rot. Bonds3

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

(2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 11808688) has the molecular formula C11H11BrN2O3 and a molecular weight of 299.12 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID11808688
Molecular FormulaC11H11BrN2O3
Molecular Weight299.12 g/mol
Exact Mass298.00
IUPAC Name(2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c(Br)[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C11H11BrN2O3/c12-10-7(4-8(13)11(16)17)6-3-5(15)1-2-9(6)14-10/h1-3,8,14-15H,4,13H2,(H,16,17)/t8-/m0/s1
InChIKeyLAAMQURUKUHQPY-QMMMGPOBSA-N
XLogP1.59
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.12
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(2-hydroxy-1H-indol-3-yl)propanoic acid;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 138734505
2-amino-3-(6-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
CID 82620288
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516
(2S)-2-amino-3-(5-chloro-2-methyl-1H-indol-3-yl)propanoic acid
CID 91184565
2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142423
ethyl (2S)-2-amino-3-(2-bromo-1H-indol-3-yl)propanoate
CID 15343755
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-phenylpropanoic acid
CID 67100143
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 160951159
2-amino-3-(5-hydroxy-1H-indol-4-yl)propanoic acid
CID 121221701
(2S)-2-amino-3-(2,4,6-trihydroxyphenyl)propanoic acid;hydrochloride
CID 91928391
2-amino-3-(2-amino-4-hydroxyphenyl)propanoic acid
CID 5134354
(2R)-2-amino-3-(2-bromo-6-hydroxyphenyl)propanoic acid
CID 96589023

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid (CID 11808688) is (2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c(Br)[nH]c2ccc(O)cc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is LAAMQURUKUHQPY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BrN2O3/c12-10-7(4-8(13)11(16)17)6-3-5(15)1-2-9(6)14-10/h1-3,8,14-15H,4,13H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 299.12 g/mol, XLogP of 1.59, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-bromo-5-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11808688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).