3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C18H21F3N4O7 — CID 162676257

IUPAC3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O5.C2HF3O2/c17-9-10-1-3-11(4-2-10)19-16(25)20-12(8-14(20)22)7-13(21)18-6-5-15(23)24;3-2(4,5)1(6)7/h1-4,12H,5-9,17H2,(H,18,21)(H,19,25)(H,23,24);(H,6,7)
InChIKeyWNJSILFLYVIFJS-UHFFFAOYSA-N
MW462.38 g/mol
LogP0.89
Rot. Bonds7

About 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162676257) has the molecular formula C18H21F3N4O7 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID162676257
Molecular FormulaC18H21F3N4O7
Molecular Weight462.38 g/mol
Exact Mass462.14
IUPAC Name3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O5.C2HF3O2/c17-9-10-1-3-11(4-2-10)19-16(25)20-12(8-14(20)22)7-13(21)18-6-5-15(23)24;3-2(4,5)1(6)7/h1-4,12H,5-9,17H2,(H,18,21)(H,19,25)(H,23,24);(H,6,7)
InChIKeyWNJSILFLYVIFJS-UHFFFAOYSA-N
XLogP0.89
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[1-[(4-Aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 162673161
2-methyl-2-{[(2S)-4-methyl-2-({[4-(trifluoromethyl)phenyl]carbamoyl} amino)pentanoyl]amino} propanoic acid
CID 71525378
(2S)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 145948475
Integrin modulator 1
CID 154734317
2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 145948473
2-[[2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]acetic acid;2,2,2-trifluoroacetic acid
CID 145948474
2-(2-(4-Oxo-1-(o-tolylcarbamoyl)azetidin-2-yl)acetamido)acetic acid
CID 154734318
3-[[(2R)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid
CID 155569251
(2S)-1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162644198
3-[[2-[1-[(2-Methylphenyl)carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid
CID 162661583
{[(2S)-4-methyl-2-({[4-(trifluoromethyl)phenyl]carbamoyl} amino)pentanoyl]amino}acetic acid
CID 71525637
3-[[(2S)-1-[(2-methylphenyl)carbamoyl]-4-oxoazetidine-2-carbonyl]amino]propanoic acid
CID 162647345

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 162676257) is 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is NCc1ccc(NC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is WNJSILFLYVIFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5.C2HF3O2/c17-9-10-1-3-11(4-2-10)19-16(25)20-12(8-14(20)22)7-13(21)18-6-5-15(23)24;3-2(4,5)1(6)7/h1-4,12H,5-9,17H2,(H,18,21)(H,19,25)(H,23,24);(H,6,7).
What are the key properties of 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 462.38 g/mol, XLogP of 0.89, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162676257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).