(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid

C14H18FNO4 — CID 61131464

IUPAC(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)COc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-3-9(2)13(14(18)19)16-12(17)8-20-11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,13-/m0/s1
InChIKeySEFKCVNHXNKSCY-ZANVPECISA-N
MW283.30 g/mol
LogP1.82
Rot. Bonds7

About (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid (PubChem CID 61131464) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
PubChem CID61131464
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)COc1ccccc1F)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-3-9(2)13(14(18)19)16-12(17)8-20-11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,13-/m0/s1
InChIKeySEFKCVNHXNKSCY-ZANVPECISA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-[[2-[2-(trifluoromethyl)phenoxy]acetyl]amino]pentanoic acid
CID 119193813
(2S)-2-[[2-(2-chlorophenoxy)acetyl]amino]-3-methylpentanoic acid
CID 61173622
2-[[2-(2-fluorophenoxy)acetyl]amino]butanedioic acid
CID 78910308
2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methoxypropanoic acid
CID 81077110
2-(2-fluorophenoxy)-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 16546160
(2S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-4-methoxy-4-oxobutanoic acid
CID 63307164
2-(2-fluorophenoxy)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 7719194
(2R,3S)-2-[[(3S)-3-(2-methoxyphenyl)butanoyl]amino]-3-methylpentanoic acid
CID 98851400
(2R,3S)-2-[[2-[3-(2-fluorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-methylpentanoic acid
CID 95394872
2-[[2-(4-ethylphenoxy)acetyl]amino]-3-methylpentanoic acid
CID 43239975
3-hydroxy-2-[[2-(2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 43238739
2-(2-fluorophenoxy)-N-[(1R)-2-hydroxy-1-phenylethyl]acetamide
CID 103772671

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid (CID 61131464) is (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)COc1ccccc1F)C(=O)O.
What is the InChIKey of (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is SEFKCVNHXNKSCY-ZANVPECISA-N. The full InChI is InChI=1S/C14H18FNO4/c1-3-9(2)13(14(18)19)16-12(17)8-20-11-7-5-4-6-10(11)15/h4-7,9,13H,3,8H2,1-2H3,(H,16,17)(H,18,19)/t9-,13-/m0/s1.
What are the key properties of (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[2-(2-fluorophenoxy)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 61131464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).