(2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid

C12H14FNO5 — CID 107833758

IUPAC(2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
SMILESCC(Oc1cccc(F)c1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H14FNO5/c1-7(11(16)14-6-10(15)12(17)18)19-9-4-2-3-8(13)5-9/h2-5,7,10,15H,6H2,1H3,(H,14,16)(H,17,18)/t7?,10-/m0/s1
InChIKeyBQEOAWVEYOPTQZ-MHPPCMCBSA-N
MW271.24 g/mol
LogP0.15
Rot. Bonds6

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

(2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid (PubChem CID 107833758) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is (2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
PubChem CID107833758
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name(2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
SMILESCC(Oc1cccc(F)c1)C(=O)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H14FNO5/c1-7(11(16)14-6-10(15)12(17)18)19-9-4-2-3-8(13)5-9/h2-5,7,10,15H,6H2,1H3,(H,14,16)(H,17,18)/t7?,10-/m0/s1
InChIKeyBQEOAWVEYOPTQZ-MHPPCMCBSA-N
XLogP0.15
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3-fluorophenoxy)-N-(2-phenoxyethyl)propanamide
CID 30865784
2-(3-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 60675242
(2R)-2-(3-fluorophenoxy)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]propanamide
CID 100617899
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61155162
3-[3-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167434
N-(2-ethyl-2-hydroxybutyl)-2-(3-fluorophenoxy)propanamide
CID 65113929
(2R)-2-(3-fluorophenoxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 7834533
N-[2-(benzenesulfonamido)ethyl]-2-(3-fluorophenoxy)propanamide
CID 78852521
2-(3-fluorophenoxy)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417847
(2S)-3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107833675
3-[2-(4-cyanophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 66167287
(2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid
CID 107821491

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid (CID 107833758) is (2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid is CC(Oc1cccc(F)c1)C(=O)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid?
The InChIKey is BQEOAWVEYOPTQZ-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H14FNO5/c1-7(11(16)14-6-10(15)12(17)18)19-9-4-2-3-8(13)5-9/h2-5,7,10,15H,6H2,1H3,(H,14,16)(H,17,18)/t7?,10-/m0/s1.
What are the key properties of (2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid?
(2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid has a molecular weight of 271.24 g/mol, XLogP of 0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).