3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C18H21F3N4O7 — CID 162664262

IUPAC3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccc(CNC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O5.C2HF3O2/c17-11-3-1-10(2-4-11)9-19-16(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)
InChIKeyMDBAPBRRSTWBIZ-UHFFFAOYSA-N
MW462.38 g/mol
LogP0.69
Rot. Bonds7

About 3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 162664262) has the molecular formula C18H21F3N4O7 and a molecular weight of 462.38 g/mol. Its IUPAC name is 3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID162664262
Molecular FormulaC18H21F3N4O7
Molecular Weight462.38 g/mol
Exact Mass462.14
IUPAC Name3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESNc1ccc(CNC(=O)N2C(=O)CC2CC(=O)NCCC(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O5.C2HF3O2/c17-11-3-1-10(2-4-11)9-19-16(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)
InChIKeyMDBAPBRRSTWBIZ-UHFFFAOYSA-N
XLogP0.69
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 ≤ 50.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-Aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 162673161
(2S)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 145948475
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
(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
3-[[2-[1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
CID 162676257
(2R)-1-[[4-(aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 155567624
1-[[4-(Aminomethyl)phenyl]carbamoyl]-4-oxoazetidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 170169465
1-[[4-(Trifluoromethyl)phenyl]carbamoyl]azetidine-3-carboxylic acid
CID 64260661
[4-[[2-(Carboxymethyl)-4-oxoazetidine-1-carbonyl]amino]phenyl]methylazanium;2,2,2-trifluoroacetate
CID 90645090

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 162664262) is 3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is Nc1ccc(CNC(=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-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MDBAPBRRSTWBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5.C2HF3O2/c17-11-3-1-10(2-4-11)9-19-16(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-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-[[2-[1-[(4-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 462.38 g/mol, XLogP of 0.69, 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-aminophenyl)methylcarbamoyl]-4-oxoazetidin-2-yl]acetyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162664262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).