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

C22H22BrClN4O4 — CID 175064494

IUPAC(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C11H11BrN2O2.C11H11ClN2O2/c2*12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h2*1-2,4-5,9,14H,3,13H2,(H,15,16)/t2*9-/m00/s1
InChIKeyBSEYKKFRADZTJD-XFNAGHOKSA-N
MW521.80 g/mol
LogP3.66
Rot. Bonds6

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

(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid (PubChem CID 175064494) has the molecular formula C22H22BrClN4O4 and a molecular weight of 521.80 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
PubChem CID175064494
Molecular FormulaC22H22BrClN4O4
Molecular Weight521.80 g/mol
Exact Mass520.05
IUPAC Name(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)O
InChIInChI=1S/C11H11BrN2O2.C11H11ClN2O2/c2*12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h2*1-2,4-5,9,14H,3,13H2,(H,15,16)/t2*9-/m00/s1
InChIKeyBSEYKKFRADZTJD-XFNAGHOKSA-N
XLogP3.66
TPSA158.22 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.80
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 68979143
3-amino-4-(5-bromo-1H-indol-3-yl)butan-2-one;ethane
CID 171065115
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
3-(5-bromo-1H-indol-3-yl)-2-methylpropanoic acid
CID 58572126
(2S)-2-amino-3-(5-nitroso-1H-indol-3-yl)propanoic acid
CID 174880510
(2S)-2-amino-3-[5-(4-methylphenyl)-1H-indol-3-yl]propanoic acid
CID 25111495
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid (CID 175064494) is (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2ccc(Br)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(Cl)cc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid?
The InChIKey is BSEYKKFRADZTJD-XFNAGHOKSA-N. The full InChI is InChI=1S/C11H11BrN2O2.C11H11ClN2O2/c2*12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h2*1-2,4-5,9,14H,3,13H2,(H,15,16)/t2*9-/m00/s1.
What are the key properties of (2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid has a molecular weight of 521.80 g/mol, XLogP of 3.66, 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;(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 175064494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).