2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

C25H26FNO4 — CID 7572927

IUPAC2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCCOc1ccc(F)cc1
InChIInChI=1S/C25H26FNO4/c1-17(2)24(25(29)31-15-14-30-21-12-10-20(26)11-13-21)27-23(28)16-19-8-5-7-18-6-3-4-9-22(18)19/h3-13,17,24H,14-16H2,1-2H3,(H,27,28)/t24-/m0/s1
InChIKeyWBMMJMFQUFKTIL-DEOSSOPVSA-N
MW423.48 g/mol
LogP4.28
Rot. Bonds9

About 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (PubChem CID 7572927) has the molecular formula C25H26FNO4 and a molecular weight of 423.48 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
PubChem CID7572927
Molecular FormulaC25H26FNO4
Molecular Weight423.48 g/mol
Exact Mass423.18
IUPAC Name2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
SMILESCC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCCOc1ccc(F)cc1
InChIInChI=1S/C25H26FNO4/c1-17(2)24(25(29)31-15-14-30-21-12-10-20(26)11-13-21)27-23(28)16-19-8-5-7-18-6-3-4-9-22(18)19/h3-13,17,24H,14-16H2,1-2H3,(H,27,28)/t24-/m0/s1
InChIKeyWBMMJMFQUFKTIL-DEOSSOPVSA-N
XLogP4.28
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
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-fluorophenyl)-2-oxoethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8847651
phenyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 9138862
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 7572911
(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 2084038
(4,6-diamino-1,3,5-triazin-2-yl)methyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8847702
2-(2-fluorophenoxy)ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903355
(2R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 26002941
2-[[(2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoyl]amino]acetic acid
CID 122366195
methyl (2R)-2-[(2-naphthalen-1-ylacetyl)amino]propanoate
CID 2079406
(2S)-N-(3-methoxyphenyl)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanamide
CID 7999144
[(2S)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
CID 8563039
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564224

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (CID 7572927) is 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is CC(C)[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCCOc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The InChIKey is WBMMJMFQUFKTIL-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26FNO4/c1-17(2)24(25(29)31-15-14-30-21-12-10-20(26)11-13-21)27-23(28)16-19-8-5-7-18-6-3-4-9-22(18)19/h3-13,17,24H,14-16H2,1-2H3,(H,27,28)/t24-/m0/s1.
What are the key properties of 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate has a molecular weight of 423.48 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl (2S)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is sourced from PubChem (CID 7572927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).