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

C15H20FNO4 — CID 61155162

IUPAC(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)Oc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-9(2)7-13(15(19)20)17-14(18)10(3)21-12-6-4-5-11(16)8-12/h4-6,8-10,13H,7H2,1-3H3,(H,17,18)(H,19,20)/t10?,13-/m0/s1
InChIKeyATGWQRQLLKVZMQ-HQVZTVAUSA-N
MW297.33 g/mol
LogP2.21
Rot. Bonds7

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

(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid (PubChem CID 61155162) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is (2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
PubChem CID61155162
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(C)Oc1cccc(F)c1)C(=O)O
InChIInChI=1S/C15H20FNO4/c1-9(2)7-13(15(19)20)17-14(18)10(3)21-12-6-4-5-11(16)8-12/h4-6,8-10,13H,7H2,1-3H3,(H,17,18)(H,19,20)/t10?,13-/m0/s1
InChIKeyATGWQRQLLKVZMQ-HQVZTVAUSA-N
XLogP2.21
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

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Related Compounds

(2R)-4-amino-2-[2-(3-fluorophenoxy)propanoylamino]-4-oxobutanoic acid
CID 107821491
2-(3-fluorophenoxy)-N-(1-hydroxy-4-methylpentan-2-yl)propanamide
CID 61246472
2-(3-fluorophenoxy)-N-(1-hydroxybutan-2-yl)propanamide
CID 43417847
(2S)-3-[2-(3-fluorophenoxy)propanoylamino]-2-hydroxypropanoic acid
CID 107833758
(2S)-N-[(1S)-2-amino-2-oxo-1-phenylethyl]-2-(3-fluorophenoxy)propanamide
CID 94047744
methyl (2R)-4-methyl-2-[[(2R)-2-(3-propan-2-ylphenoxy)propanoyl]amino]pentanoate
CID 52652389
(2S)-2-[2-[(3-methoxyphenyl)methoxy]propanoylamino]-4-methylpentanoic acid
CID 119361787
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119361135
(2S)-2-(3-fluorophenoxy)-N-(2-phenoxyethyl)propanamide
CID 30865784
2-(3-fluorophenoxy)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)propanamide
CID 103940911
2-(3-fluorophenoxy)-N-(2-methoxyethyl)propanamide
CID 60675242
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid (CID 61155162) is (2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(C)Oc1cccc(F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid?
The InChIKey is ATGWQRQLLKVZMQ-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-9(2)7-13(15(19)20)17-14(18)10(3)21-12-6-4-5-11(16)8-12/h4-6,8-10,13H,7H2,1-3H3,(H,17,18)(H,19,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid?
(2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid has a molecular weight of 297.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(3-fluorophenoxy)propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 61155162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).