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

C12H14FNO5 — CID 114004878

IUPAC(2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1cccc(F)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14FNO5/c13-8-2-1-3-9(6-8)19-7-11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5,7H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyXNOPDLBBQFFUQD-JTQLQIEISA-N
MW271.24 g/mol
LogP0.16
Rot. Bonds7

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

(2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 114004878) has the molecular formula C12H14FNO5 and a molecular weight of 271.24 g/mol. Its IUPAC name is (2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
PubChem CID114004878
Molecular FormulaC12H14FNO5
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name(2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
SMILESO=C(COc1cccc(F)c1)N[C@@H](CCO)C(=O)O
InChIInChI=1S/C12H14FNO5/c13-8-2-1-3-9(6-8)19-7-11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5,7H2,(H,14,16)(H,17,18)/t10-/m0/s1
InChIKeyXNOPDLBBQFFUQD-JTQLQIEISA-N
XLogP0.16
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(3-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107563444
2-[[2-(3-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 62478241
2-[[2-(3-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 61243301
(2S)-2-[[2-(3-chlorophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822042
2-(3-fluorophenoxy)-N-propan-2-ylacetamide
CID 60626005
2-[[2-(3-fluorophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 43467655
(2R)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107823155
2-(3-fluorophenoxy)-N-(1-hydroxy-3-methoxypropan-2-yl)acetamide
CID 114078973
(2S)-2-[[2-(4-bromophenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 114004782
(2R)-2-[[2-(4-ethoxyphenoxy)acetyl]amino]-4-hydroxybutanoic acid
CID 107822845
2-(3-fluorophenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252060
2-[[2-(3,5-difluorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 110488121

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid (CID 114004878) is (2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid is O=C(COc1cccc(F)c1)N[C@@H](CCO)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is XNOPDLBBQFFUQD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14FNO5/c13-8-2-1-3-9(6-8)19-7-11(16)14-10(4-5-15)12(17)18/h1-3,6,10,15H,4-5,7H2,(H,14,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid?
(2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 271.24 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-fluorophenoxy)acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 114004878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).