(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid

C13H15FN2O3 — CID 91265595

IUPAC(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(OCCF)cc12)C(=O)O
InChIInChI=1S/C13H15FN2O3/c14-3-4-19-9-1-2-12-10(6-9)8(7-16-12)5-11(15)13(17)18/h1-2,6-7,11,16H,3-5,15H2,(H,17,18)/t11-/m0/s1
InChIKeyQVMQUKXORNUKKI-NSHDSACASA-N
MW266.27 g/mol
LogP1.47
Rot. Bonds6

About (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid

(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid (PubChem CID 91265595) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
PubChem CID91265595
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(OCCF)cc12)C(=O)O
InChIInChI=1S/C13H15FN2O3/c14-3-4-19-9-1-2-12-10(6-9)8(7-16-12)5-11(15)13(17)18/h1-2,6-7,11,16H,3-5,15H2,(H,17,18)/t11-/m0/s1
InChIKeyQVMQUKXORNUKKI-NSHDSACASA-N
XLogP1.47
TPSA88.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-3-(5-ethoxy-1H-indol-3-yl)propanoic acid
CID 131887373
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-amino-3-[5-[2-[4-[2-(2-carboxyethoxy)ethyl]phenoxy]ethoxy]-1H-indol-3-yl]propanoic acid
CID 174519471
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769
3-[4-[2-[[3-[(2S)-2-amino-2-carboxyethyl]-1H-indol-5-yl]oxy]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141111719
methyl 2-amino-3-[5-(2-methoxyethoxy)-1H-indol-3-yl]propanoate
CID 123770984
2-amino-3-[5-(2-fluoroethoxy)-2-(fluoromethyl)phenyl]propanoic acid
CID 90345475
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
2-[5-(2-fluoroethoxy)-1H-indol-3-yl]ethanamine
CID 71510843
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid (CID 91265595) is (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid is N[C@@H](Cc1c[nH]c2ccc(OCCF)cc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid?
The InChIKey is QVMQUKXORNUKKI-NSHDSACASA-N. The full InChI is InChI=1S/C13H15FN2O3/c14-3-4-19-9-1-2-12-10(6-9)8(7-16-12)5-11(15)13(17)18/h1-2,6-7,11,16H,3-5,15H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid has a molecular weight of 266.27 g/mol, XLogP of 1.47, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-(2-fluoroethoxy)-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 91265595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).