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

C20H21FN2O4 — CID 120526764

IUPAC2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(F)c(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)c1
InChIInChI=1S/C20H21FN2O4/c1-12-4-3-5-14(8-12)9-15(20(26)27)11-22-19(25)17-10-16(23-13(2)24)6-7-18(17)21/h3-8,10,15H,9,11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyULVIQLXLQAUPAA-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.77
Rot. Bonds7

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

2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (PubChem CID 120526764) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
PubChem CID120526764
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
SMILESCC(=O)Nc1ccc(F)c(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)c1
InChIInChI=1S/C20H21FN2O4/c1-12-4-3-5-14(8-12)9-15(20(26)27)11-22-19(25)17-10-16(23-13(2)24)6-7-18(17)21/h3-8,10,15H,9,11H2,1-2H3,(H,22,25)(H,23,24)(H,26,27)
InChIKeyULVIQLXLQAUPAA-UHFFFAOYSA-N
XLogP2.77
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(2-methoxyphenyl)propanoic acid
CID 120533136
2-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243277
2-[[(1,3-dimethylpyrazole-4-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243155
2-[[(1,5-dimethylpyrrole-2-carbonyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243123
2-[[[3-(methylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526712
2-[[[4-(cyclopropanecarbonylamino)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243250
2-[[[4-(dimethylcarbamoyl)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 120526723
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-benzyl-3-[(2,4-dimethylbenzoyl)amino]propanoic acid
CID 119233647
2-[[[3-(difluoromethoxy)benzoyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119242795
2-[(3-methylphenyl)methyl]-3-[(4-methylsulfonylbenzoyl)amino]propanoic acid
CID 119242930
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The IUPAC name of 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid (CID 120526764) is 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The canonical SMILES for 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is CC(=O)Nc1ccc(F)c(C(=O)NCC(Cc2cccc(C)c2)C(=O)O)c1.
What is the InChIKey of 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid?
The InChIKey is ULVIQLXLQAUPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-12-4-3-5-14(8-12)9-15(20(26)27)11-22-19(25)17-10-16(23-13(2)24)6-7-18(17)21/h3-8,10,15H,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-(3-methylphenyl)propanoic acid?
2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid has a molecular weight of 372.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-acetamido-2-fluorobenzoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 120526764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).