(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate

C9H12FNO5 — CID 66764594

IUPAC(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
SMILESN[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O.O
InChIInChI=1S/C9H10FNO4.H2O/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15;/h2-3,6,12-13H,1,11H2,(H,14,15);1H2/t6-;/m0./s1
InChIKeyKSCOLSICORQZPI-RGMNGODLSA-N
MW233.19 g/mol
LogP-0.63
Rot. Bonds3

About (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate

(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate (PubChem CID 66764594) has the molecular formula C9H12FNO5 and a molecular weight of 233.19 g/mol. Its IUPAC name is (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate.

Molecular Properties

Compound Name(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
PubChem CID66764594
Molecular FormulaC9H12FNO5
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
SMILESN[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O.O
InChIInChI=1S/C9H10FNO4.H2O/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15;/h2-3,6,12-13H,1,11H2,(H,14,15);1H2/t6-;/m0./s1
InChIKeyKSCOLSICORQZPI-RGMNGODLSA-N
XLogP-0.63
TPSA135.28 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(2,5-difluoro-4-hydroxyphenyl)propanoic acid;sulfurofluoridic acid
CID 175511239
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
2-amino-3-(4,5-dihydroxy-2-methylphenyl)propanoic acid
CID 21295204
2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117370022
2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359429
2-amino-3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117329895
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428
2-amino-3-(5-(18F)fluoro-2-hydroxyphenyl)propanoic acid
CID 10535946
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
bis(2-amino-3-(2-fluorophenyl)propanoic acid);hydrate
CID 78291296
(2S)-2-amino-3-(4-hydroxy-2,5-diiodophenyl)propanoic acid
CID 69405398
2-amino-3-(2,5-difluoro-4-pyridinyl)propanoic acid
CID 84670465

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate?
The IUPAC name of (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate (CID 66764594) is (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate.
What is the SMILES notation for (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate?
The canonical SMILES for (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate is N[C@@H](Cc1cc(O)c(O)cc1F)C(=O)O.O.
What is the InChIKey of (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate?
The InChIKey is KSCOLSICORQZPI-RGMNGODLSA-N. The full InChI is InChI=1S/C9H10FNO4.H2O/c10-5-3-8(13)7(12)2-4(5)1-6(11)9(14)15;/h2-3,6,12-13H,1,11H2,(H,14,15);1H2/t6-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate?
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate has a molecular weight of 233.19 g/mol, XLogP of -0.63, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate is sourced from PubChem (CID 66764594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).