2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

C21H24FNO5 — CID 40751117

IUPAC2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCCOc2ccccc2F)C(C)C)cc1
InChIInChI=1S/C21H24FNO5/c1-14(2)19(23-20(24)15-8-10-16(26-3)11-9-15)21(25)28-13-12-27-18-7-5-4-6-17(18)22/h4-11,14,19H,12-13H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyJWQGDFLZRXIVJA-IBGZPJMESA-N
MW389.42 g/mol
LogP3.21
Rot. Bonds9

About 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate

2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 40751117) has the molecular formula C21H24FNO5 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID40751117
Molecular FormulaC21H24FNO5
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCCOc2ccccc2F)C(C)C)cc1
InChIInChI=1S/C21H24FNO5/c1-14(2)19(23-20(24)15-8-10-16(26-3)11-9-15)21(25)28-13-12-27-18-7-5-4-6-17(18)22/h4-11,14,19H,12-13H2,1-3H3,(H,23,24)/t19-/m0/s1
InChIKeyJWQGDFLZRXIVJA-IBGZPJMESA-N
XLogP3.21
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 40751141
2-(2-fluorophenoxy)ethyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 42903355
2-(2-fluorophenoxy)ethyl 2-[(4-methoxybenzoyl)amino]acetate
CID 8788015
2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568511
2-(2-fluorophenoxy)ethyl (2S)-2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 18230809
(2-amino-2-oxoethyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568293
4-methoxy-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4799536
4-methoxy-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2713277
(2-fluorophenyl)methyl 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305874
(2-bromophenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568597
(4-acetylphenyl) (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 9138538
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568541

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 40751117) is 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)OCCOc2ccccc2F)C(C)C)cc1.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is JWQGDFLZRXIVJA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24FNO5/c1-14(2)19(23-20(24)15-8-10-16(26-3)11-9-15)21(25)28-13-12-27-18-7-5-4-6-17(18)22/h4-11,14,19H,12-13H2,1-3H3,(H,23,24)/t19-/m0/s1.
What are the key properties of 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 389.42 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 40751117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).