(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid

C14H18FNO4 — CID 92921466

IUPAC(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-8(2)12(14(18)19)16-13(17)9(3)20-11-6-4-10(15)5-7-11/h4-9,12H,1-3H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyBQTXLGTUYXXIRK-SKDRFNHKSA-N
MW283.30 g/mol
LogP1.82
Rot. Bonds6

About (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid (PubChem CID 92921466) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
PubChem CID92921466
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Name(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H18FNO4/c1-8(2)12(14(18)19)16-13(17)9(3)20-11-6-4-10(15)5-7-11/h4-9,12H,1-3H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1
InChIKeyBQTXLGTUYXXIRK-SKDRFNHKSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

(2R)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid
CID 92921464
(2R)-2-[2-(4-fluorophenoxy)propanoylamino]-3,3-dimethylbutanoic acid
CID 103926629
(2R)-2-(4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 94335659
(2S)-2-[2-(4-cyanophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136472
2-(4-fluorophenoxy)-N-pentan-3-ylpropanamide
CID 53282042
2-(4-fluorophenoxy)propanoic acid
CID 3872140
2-(4-fluorophenoxy)-N-(1-phenylethyl)propanamide
CID 21173393
(2S)-N'-[(2R)-2-(4-fluorophenoxy)propanoyl]-2-(4-methoxyphenoxy)propanehydrazide
CID 42091432
3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 43353625
(2S,3R)-3-hydroxy-2-[2-(4-methoxyphenoxy)propanoylamino]butanoic acid
CID 104964890
(2S,3R)-2-[2-(4-chlorophenoxy)propanoylamino]-3-hydroxybutanoic acid
CID 104964891
2-(4-acetylphenoxy)-N'-[2-(4-fluorophenoxy)propanoyl]propanehydrazide
CID 24554519

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid (CID 92921466) is (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](C)Oc1ccc(F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid?
The InChIKey is BQTXLGTUYXXIRK-SKDRFNHKSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-8(2)12(14(18)19)16-13(17)9(3)20-11-6-4-10(15)5-7-11/h4-9,12H,1-3H3,(H,16,17)(H,18,19)/t9-,12+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 283.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 92921466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).