2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid

C20H21FN2O5 — CID 120533136

IUPAC2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)c1cc(NC(C)=O)ccc1F)C(=O)O
InChIInChI=1S/C20H21FN2O5/c1-12(24)23-15-7-8-17(21)16(10-15)19(25)22-11-14(20(26)27)9-13-5-3-4-6-18(13)28-2/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyYIUUBFDNIKGEEI-UHFFFAOYSA-N
MW388.40 g/mol
LogP2.47
Rot. Bonds8

About 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid

2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid (PubChem CID 120533136) has the molecular formula C20H21FN2O5 and a molecular weight of 388.40 g/mol. Its IUPAC name is 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
PubChem CID120533136
Molecular FormulaC20H21FN2O5
Molecular Weight388.40 g/mol
Exact Mass388.14
IUPAC Name2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
SMILESCOc1ccccc1CC(CNC(=O)c1cc(NC(C)=O)ccc1F)C(=O)O
InChIInChI=1S/C20H21FN2O5/c1-12(24)23-15-7-8-17(21)16(10-15)19(25)22-11-14(20(26)27)9-13-5-3-4-6-18(13)28-2/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyYIUUBFDNIKGEEI-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526764
(2R)-2-[[[2-(4-acetamidophenyl)sulfanylacetyl]amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 97259493
5-acetamido-2-fluoro-N-[[2-(hydroxymethyl)phenyl]methyl]benzamide
CID 110908798
2-[(2-methoxyphenyl)methyl]-3-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120533112
2-[(2-methoxyphenyl)methyl]-3-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 120533076
5-chloro-2-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26586354
2-[[(4,6-dimethoxypyrimidine-5-carbonyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533106
2-[(2-methoxyphenyl)methyl]-3-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120533135
2-[(2-methoxyphenyl)methyl]-3-[(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)amino]propanoic acid
CID 120533150
4-(4-chloroanilino)-2-[(2-methoxyphenyl)methyl]-4-oxobutanoic acid
CID 23819736
5-acetamido-N-benzyl-2-methoxybenzamide
CID 110764462
2-[(1H-indazole-3-carbonylamino)methyl]-3-(2-methoxyphenyl)propanoic acid
CID 170858615

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The IUPAC name of 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid (CID 120533136) is 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid is COc1ccccc1CC(CNC(=O)c1cc(NC(C)=O)ccc1F)C(=O)O.
What is the InChIKey of 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
The InChIKey is YIUUBFDNIKGEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5/c1-12(24)23-15-7-8-17(21)16(10-15)19(25)22-11-14(20(26)27)9-13-5-3-4-6-18(13)28-2/h3-8,10,14H,9,11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27).
What are the key properties of 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid?
2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid has a molecular weight of 388.40 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid is sourced from PubChem (CID 120533136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).