(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate

C11H13FN2O3 — CID 24721259

IUPAC(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
SMILESN[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O.O
InChIInChI=1S/C11H11FN2O2.H2O/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;/h1-2,4-5,9,14H,3,13H2,(H,15,16);1H2/t9-;/m0./s1
InChIKeyKMBGVXQGLMXILH-FVGYRXGTSA-N
MW240.23 g/mol
LogP0.44
Rot. Bonds3

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

(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate (PubChem CID 24721259) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
PubChem CID24721259
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
SMILESN[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O.O
InChIInChI=1S/C11H11FN2O2.H2O/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;/h1-2,4-5,9,14H,3,13H2,(H,15,16);1H2/t9-;/m0./s1
InChIKeyKMBGVXQGLMXILH-FVGYRXGTSA-N
XLogP0.44
TPSA110.61 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 68979143
2-[[2-amino-3-(5-fluoro-1H-indol-3-yl)propanoyl]amino]acetic acid
CID 78069026
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
3-(2-amino-2-carboxyethyl)-1H-indole-5-carboxylic acid
CID 22669189
2-amino-3-(5-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 86104362
(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;ethane
CID 145142449
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
(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
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;methane;2-methylpropane
CID 164563516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate?
The IUPAC name of (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate (CID 24721259) is (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate.
What is the SMILES notation for (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate?
The canonical SMILES for (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate is N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O.O.
What is the InChIKey of (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate?
The InChIKey is KMBGVXQGLMXILH-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H11FN2O2.H2O/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;/h1-2,4-5,9,14H,3,13H2,(H,15,16);1H2/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate?
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate has a molecular weight of 240.23 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate is sourced from PubChem (CID 24721259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).