(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid

C11H11ClN2O3 — CID 162744818

IUPAC(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(Cl)cc(O)c12)C(=O)O
InChIInChI=1S/C11H11ClN2O3/c12-6-2-8-10(9(15)3-6)5(4-14-8)1-7(13)11(16)17/h2-4,7,14-15H,1,13H2,(H,16,17)/t7-/m0/s1
InChIKeyLNEGUBWFPFEDLX-ZETCQYMHSA-N
MW254.67 g/mol
LogP1.48
Rot. Bonds3

About (2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 162744818) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is (2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
PubChem CID162744818
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2cc(Cl)cc(O)c12)C(=O)O
InChIInChI=1S/C11H11ClN2O3/c12-6-2-8-10(9(15)3-6)5(4-14-8)1-7(13)11(16)17/h2-4,7,14-15H,1,13H2,(H,16,17)/t7-/m0/s1
InChIKeyLNEGUBWFPFEDLX-ZETCQYMHSA-N
XLogP1.48
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(6-chloro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473919
2-amino-3-(4-hydroxy-1H-indol-3-yl)propanoic acid
CID 589768
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
(2S)-2-amino-3-(4,6-dimethyl-1H-indol-3-yl)propanoic acid
CID 96598910
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
(2S)-2-amino-3-(6-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473679
2-amino-3-(5,7-dichloro-1H-indol-3-yl)propanoic acid
CID 170356584
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
2-amino-3-(5-fluoro-6-methoxy-4-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 178095684
(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
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid (CID 162744818) is (2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2cc(Cl)cc(O)c12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is LNEGUBWFPFEDLX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c12-6-2-8-10(9(15)3-6)5(4-14-8)1-7(13)11(16)17/h2-4,7,14-15H,1,13H2,(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 254.67 g/mol, XLogP of 1.48, 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-(6-chloro-4-hydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 162744818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).