(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide

C14H18BrFN2O3 — CID 8733702

IUPAC(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C14H18BrFN2O3/c1-3-6-17-14(20)9(2)18-13(19)8-21-12-5-4-10(16)7-11(12)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyWLDQJWVRYIVXEF-VIFPVBQESA-N
MW361.21 g/mol
LogP2.00
Rot. Bonds7

About (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide

(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide (PubChem CID 8733702) has the molecular formula C14H18BrFN2O3 and a molecular weight of 361.21 g/mol. Its IUPAC name is (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide
PubChem CID8733702
Molecular FormulaC14H18BrFN2O3
Molecular Weight361.21 g/mol
Exact Mass360.05
IUPAC Name(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)NC(=O)COc1ccc(F)cc1Br
InChIInChI=1S/C14H18BrFN2O3/c1-3-6-17-14(20)9(2)18-13(19)8-21-12-5-4-10(16)7-11(12)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,20)(H,18,19)/t9-/m0/s1
InChIKeyWLDQJWVRYIVXEF-VIFPVBQESA-N
XLogP2.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.21
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 61344943
methyl 2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]propanoate
CID 60637998
(2R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]pentanoic acid
CID 107562867
(2S,3R)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-3-hydroxybutanoic acid
CID 104964738
2-bromo-4-fluoro-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 51206303
2-(2-bromo-4-fluorophenoxy)-N-(1-cyclopropylethyl)acetamide
CID 51202181
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-4-methylpentanoic acid
CID 61137914
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 8525761
2-(2-bromo-4-fluorophenoxy)-N-(2-methylpropylcarbamoyl)acetamide
CID 34650983
(2R)-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 7581934
2-(2-chloro-4-fluorophenoxy)-N-propylacetamide
CID 60624592
(2R)-2-[[2-(2-chloro-4-nitrophenoxy)acetyl]amino]-N-propylpropanamide
CID 8587785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide (CID 8733702) is (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)NC(=O)COc1ccc(F)cc1Br.
What is the InChIKey of (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide?
The InChIKey is WLDQJWVRYIVXEF-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18BrFN2O3/c1-3-6-17-14(20)9(2)18-13(19)8-21-12-5-4-10(16)7-11(12)15/h4-5,7,9H,3,6,8H2,1-2H3,(H,17,20)(H,18,19)/t9-/m0/s1.
What are the key properties of (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide has a molecular weight of 361.21 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 8733702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).