2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid

C20H21FN2O5 — CID 120533474

IUPAC2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCC(C)NC(=O)c1ccc(C(=O)NCC(Oc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C20H21FN2O5/c1-12(2)23-19(25)14-5-3-13(4-6-14)18(24)22-11-17(20(26)27)28-16-9-7-15(21)8-10-16/h3-10,12,17H,11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyWJBHAWVIKIVFJE-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.23
Rot. Bonds8

About 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid

2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid (PubChem CID 120533474) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
PubChem CID120533474
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
SMILESCC(C)NC(=O)c1ccc(C(=O)NCC(Oc2ccc(F)cc2)C(=O)O)cc1
InChIInChI=1S/C20H21FN2O5/c1-12(2)23-19(25)14-5-3-13(4-6-14)18(24)22-11-17(20(26)27)28-16-9-7-15(21)8-10-16/h3-10,12,17H,11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27)
InChIKeyWJBHAWVIKIVFJE-UHFFFAOYSA-N
XLogP2.23
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.40
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid with MolForge

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Related Compounds

2-(4-fluorophenoxy)-3-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonylamino)propanoic acid
CID 120533488
2-(4-fluorophenoxy)-3-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]propanoic acid
CID 120533493
4-methyl-2-[[[4-(propan-2-ylcarbamoyl)benzoyl]amino]methyl]pentanoic acid
CID 120528496
(2R)-2-(4-fluorophenoxy)-N-propan-2-ylpropanamide
CID 94335659
3-[(4-fluorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 3934367
2-phenyl-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120528817
(2R)-2-(4-fluorophenoxy)-3-[[5-methyl-1-(4-methylphenyl)triazole-4-carbonyl]amino]propanoic acid
CID 97337600
3-[(2-cyclopentylpyrazole-3-carbonyl)amino]-2-(4-fluorophenoxy)propanoic acid
CID 120533520
N'-(4-fluorobenzoyl)-4-propan-2-yloxybenzohydrazide
CID 40606275
(2S)-2-[4-[(4-fluorophenyl)carbamoyl]phenoxy]propanoic acid
CID 733394
(2S)-3-(dimethylamino)-2-(4-fluorophenoxy)propanoic acid
CID 7453420
3-[[(4-fluorobenzoyl)amino]methyl]pentanoic acid
CID 81066397

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid?
The IUPAC name of 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid (CID 120533474) is 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid?
The canonical SMILES for 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid is CC(C)NC(=O)c1ccc(C(=O)NCC(Oc2ccc(F)cc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid?
The InChIKey is WJBHAWVIKIVFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-12(2)23-19(25)14-5-3-13(4-6-14)18(24)22-11-17(20(26)27)28-16-9-7-15(21)8-10-16/h3-10,12,17H,11H2,1-2H3,(H,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid?
2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid has a molecular weight of 388.40 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 120533474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).