methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate

C20H21FN2O4 — CID 86917315

IUPACmethyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)CCc2ccccc2F)cc1
InChIInChI=1S/C20H21FN2O4/c1-27-19(25)12-13-22-20(26)15-6-9-16(10-7-15)23-18(24)11-8-14-4-2-3-5-17(14)21/h2-7,9-10H,8,11-13H2,1H3,(H,22,26)(H,23,24)
InChIKeyOGBFIYKKZGTPNW-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.69
Rot. Bonds8

About methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate

methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate (PubChem CID 86917315) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate
PubChem CID86917315
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Namemethyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(NC(=O)CCc2ccccc2F)cc1
InChIInChI=1S/C20H21FN2O4/c1-27-19(25)12-13-22-20(26)15-6-9-16(10-7-15)23-18(24)11-8-14-4-2-3-5-17(14)21/h2-7,9-10H,8,11-13H2,1H3,(H,22,26)(H,23,24)
InChIKeyOGBFIYKKZGTPNW-UHFFFAOYSA-N
XLogP2.69
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
CID 119277505
methyl 3-[[4-[3-(3-bromophenyl)propanoylamino]benzoyl]amino]propanoate
CID 78839781
methyl 3-[[4-[(2-aminoacetyl)amino]benzoyl]amino]propanoate;hydrochloride
CID 119277484
3-(2-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 26716432
3-(2-fluorophenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]propanamide
CID 38196539
4-(3-benzamidopropanoylamino)-N-(4-methoxyphenyl)benzamide
CID 8884300
4-[[2-(2-fluorophenyl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
CID 2677119
N-[(2-fluorophenyl)methyl]-4-[[2-(2-methoxyethylamino)acetyl]amino]benzamide
CID 119718423
methyl 3-[[4-[[2-[(dimethylamino)methyl]phenyl]methylcarbamoylamino]benzoyl]amino]propanoate
CID 55698348
methyl 4-[[2-[[2-(2-fluorophenyl)acetyl]amino]acetyl]amino]benzoate
CID 112999954
N-(2-methoxyphenyl)-4-[3-(2-methoxyphenyl)propanoylamino]benzamide
CID 7998968
methyl 3-[[4-[(4-amino-3-methoxybutanoyl)amino]benzoyl]amino]propanoate
CID 120587768

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate (CID 86917315) is methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(NC(=O)CCc2ccccc2F)cc1.
What is the InChIKey of methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate?
The InChIKey is OGBFIYKKZGTPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-27-19(25)12-13-22-20(26)15-6-9-16(10-7-15)23-18(24)11-8-14-4-2-3-5-17(14)21/h2-7,9-10H,8,11-13H2,1H3,(H,22,26)(H,23,24).
What are the key properties of methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate?
methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate has a molecular weight of 372.40 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 86917315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).