3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid

C20H21FN2O4 — CID 119223044

IUPAC3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid
SMILESCC(Cc1ccccc1F)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C20H21FN2O4/c1-13(12-15-4-2-3-5-17(15)21)19(26)23-16-8-6-14(7-9-16)20(27)22-11-10-18(24)25/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyGTMYJUGQEXQHHG-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.85
Rot. Bonds8

About 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid

3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid (PubChem CID 119223044) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid
PubChem CID119223044
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid
SMILESCC(Cc1ccccc1F)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C20H21FN2O4/c1-13(12-15-4-2-3-5-17(15)21)19(26)23-16-8-6-14(7-9-16)20(27)22-11-10-18(24)25/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyGTMYJUGQEXQHHG-UHFFFAOYSA-N
XLogP2.85
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[(2-methyl-3-methylsulfanylpropanoyl)amino]benzoyl]amino]propanoic acid
CID 119222954
3-(2-fluorophenyl)-2-methyl-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]propanamide
CID 110616962
methyl 3-[[4-[3-(2-fluorophenyl)propanoylamino]benzoyl]amino]propanoate
CID 86917315
3-[[4-[(2-hydroxyphenyl)methylamino]benzoyl]amino]propanoic acid
CID 22944663
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
2-[[4-(2-methylbutanoylamino)benzoyl]amino]acetic acid
CID 24694310
3-[[4-[(2,4-difluorobenzoyl)amino]benzoyl]amino]propanoic acid
CID 108808623
N-[4-[1-(2-fluorophenyl)propan-2-ylamino]phenyl]acetamide
CID 114827852
1-N-[(2-fluorophenyl)methyl]-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109047183
3-[[4-(carbamothioylamino)benzoyl]amino]propanoic acid
CID 169356062
[(2R)-1-anilino-1-oxopropan-2-yl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827234
3-[1-(2-fluorophenyl)propan-2-yl-propan-2-ylamino]propanoic acid
CID 114834684

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid (CID 119223044) is 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid is CC(Cc1ccccc1F)C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid?
The InChIKey is GTMYJUGQEXQHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-13(12-15-4-2-3-5-17(15)21)19(26)23-16-8-6-14(7-9-16)20(27)22-11-10-18(24)25/h2-9,13H,10-12H2,1H3,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid?
3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid has a molecular weight of 372.40 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(2-fluorophenyl)-2-methylpropanoyl]amino]benzoyl]amino]propanoic acid is sourced from PubChem (CID 119223044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).