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

C15H20FNO4 — CID 119359981

IUPAC(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCCOc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-10(2)14(15(19)20)17-13(18)7-4-8-21-12-6-3-5-11(16)9-12/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyOBLBJZMDYYQSPC-AWEZNQCLSA-N
MW297.33 g/mol
LogP2.21
Rot. Bonds8

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

(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid (PubChem CID 119359981) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
PubChem CID119359981
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)CCCOc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-10(2)14(15(19)20)17-13(18)7-4-8-21-12-6-3-5-11(16)9-12/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1
InChIKeyOBLBJZMDYYQSPC-AWEZNQCLSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-fluorophenoxy)butanoylamino]-3-methylpentanoic acid
CID 119211432
4-(3-fluorophenoxy)-N-(1-hydroxypropan-2-yl)butanamide
CID 110901665
N-[(2S)-1-aminopropan-2-yl]-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 120506795
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254
2-[3-(3-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 43467510
(2S,3R)-3-hydroxy-2-[4-(3-methylphenoxy)butanoylamino]butanoic acid
CID 104965093
(2S)-2-[3-(3-carbamoylphenoxy)propanoylamino]-3-methylbutanoic acid
CID 119359380
3-hydroxy-2-(4-phenoxybutanoylamino)butanoic acid
CID 43238749
(2S,3S)-3-methyl-2-(4-phenoxybutanoylamino)pentanoic acid
CID 61138065
(2S,3S)-2-[4-(3-acetylphenoxy)butanoylamino]-3-methylpentanoic acid
CID 119194094
3-[4-(3-fluorophenoxy)butanoylamino]-2-phenylpropanoic acid
CID 119254459
4-(3-fluorophenoxy)-N-[(2S)-4-(1-methylpyrrol-2-yl)butan-2-yl]butanamide
CID 95777428

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid (CID 119359981) is (2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)CCCOc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid?
The InChIKey is OBLBJZMDYYQSPC-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-10(2)14(15(19)20)17-13(18)7-4-8-21-12-6-3-5-11(16)9-12/h3,5-6,9-10,14H,4,7-8H2,1-2H3,(H,17,18)(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid?
(2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3-fluorophenoxy)butanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 119359981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).