(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid

C13H16FNO5 — CID 107822360

IUPAC(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCOc1ccccc1F)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H16FNO5/c14-9-3-1-2-4-11(9)20-8-6-12(17)15-10(5-7-16)13(18)19/h1-4,10,16H,5-8H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyLNDRWVCAXXTVQO-JTQLQIEISA-N
MW285.27 g/mol
LogP0.55
Rot. Bonds8

About (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid

(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid (PubChem CID 107822360) has the molecular formula C13H16FNO5 and a molecular weight of 285.27 g/mol. Its IUPAC name is (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid
PubChem CID107822360
Molecular FormulaC13H16FNO5
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid
SMILESO=C(CCOc1ccccc1F)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C13H16FNO5/c14-9-3-1-2-4-11(9)20-8-6-12(17)15-10(5-7-16)13(18)19/h1-4,10,16H,5-8H2,(H,15,17)(H,18,19)/t10-/m0/s1
InChIKeyLNDRWVCAXXTVQO-JTQLQIEISA-N
XLogP0.55
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[3-(2-chlorophenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107822558
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]propanoic acid
CID 54990985
(2R)-2-[3-(2-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926654
4-[3-(2-fluorophenoxy)propanoylamino]-2-methylbutanoic acid
CID 80538101
(2S)-5-amino-2-[[2-(2-fluorophenoxy)acetyl]amino]-5-oxopentanoic acid
CID 61145013
(2R)-5-amino-2-[[2-(2-fluorophenoxy)acetyl]amino]-5-oxopentanoic acid
CID 107829798
(2R)-2-[3-(2,6-dimethylphenoxy)propanoylamino]-4-hydroxybutanoic acid
CID 107823695
2-[[2-(2-fluorophenyl)acetyl]amino]-4-hydroxybutanoic acid
CID 61244543
3-(2-fluorophenoxy)-N-(2-hydroxyethyl)propanamide
CID 43388959
methyl 2-[3-(2-fluorophenoxy)propanoylamino]propanoate
CID 60638002
(2S)-3-[3-(2-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107833559
4-methoxy-2-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 62478591

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid (CID 107822360) is (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid is O=C(CCOc1ccccc1F)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
The InChIKey is LNDRWVCAXXTVQO-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16FNO5/c14-9-3-1-2-4-11(9)20-8-6-12(17)15-10(5-7-16)13(18)19/h1-4,10,16H,5-8H2,(H,15,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid?
(2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid has a molecular weight of 285.27 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(2-fluorophenoxy)propanoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107822360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).