(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid

C13H16FNO5 — CID 61153383

IUPAC(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
SMILESO=C(CCCOc1ccc(F)cc1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H16FNO5/c14-9-3-5-10(6-4-9)20-7-1-2-12(17)15-11(8-16)13(18)19/h3-6,11,16H,1-2,7-8H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyFTEHBMUYMVHWOG-NSHDSACASA-N
MW285.27 g/mol
LogP0.55
Rot. Bonds8

About (2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid

(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid (PubChem CID 61153383) has the molecular formula C13H16FNO5 and a molecular weight of 285.27 g/mol. Its IUPAC name is (2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
PubChem CID61153383
Molecular FormulaC13H16FNO5
Molecular Weight285.27 g/mol
Exact Mass285.10
IUPAC Name(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid
SMILESO=C(CCCOc1ccc(F)cc1)N[C@@H](CO)C(=O)O
InChIInChI=1S/C13H16FNO5/c14-9-3-5-10(6-4-9)20-7-1-2-12(17)15-11(8-16)13(18)19/h3-6,11,16H,1-2,7-8H2,(H,15,17)(H,18,19)/t11-/m0/s1
InChIKeyFTEHBMUYMVHWOG-NSHDSACASA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]hexanoic acid
CID 107144586
2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 43353252
(2S)-2-[3-(4-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
CID 61137913
3-hydroxy-2-(4-pyridin-3-yloxybutanoylamino)propanoic acid
CID 110486969
N-(2,3-dihydroxypropyl)-4-(4-fluorophenoxy)butanamide
CID 66177314
methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-phenoxybutanamide
CID 94330096
2-[4-(4-acetylphenoxy)butanoylamino]butanoic acid
CID 119223471
4-(4-fluorophenoxy)-N-phenylbutanamide
CID 60723715
3-(4-fluorophenyl)-3-[4-(4-methoxyphenoxy)butanoylamino]propanoic acid
CID 45432084
4-(4-fluorophenoxy)-N-(2-methylpropyl)butanamide
CID 60724885

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid (CID 61153383) is (2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid is O=C(CCCOc1ccc(F)cc1)N[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid?
The InChIKey is FTEHBMUYMVHWOG-NSHDSACASA-N. The full InChI is InChI=1S/C13H16FNO5/c14-9-3-5-10(6-4-9)20-7-1-2-12(17)15-11(8-16)13(18)19/h3-6,11,16H,1-2,7-8H2,(H,15,17)(H,18,19)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid?
(2S)-2-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic 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-[4-(4-fluorophenoxy)butanoylamino]-3-hydroxypropanoic acid is sourced from PubChem (CID 61153383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).