2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

C16H10F4N4O4 — CID 21151166

IUPAC2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(F)c1F
InChIInChI=1S/C16H10F4N4O4/c17-10-9(11(18)13(20)14(12(10)19)23-24-21)15(26)22-8(16(27)28)5-6-1-3-7(25)4-2-6/h1-4,8,25H,5H2,(H,22,26)(H,27,28)
InChIKeyOTOYSZBRLQZOQG-UHFFFAOYSA-N
MW398.27 g/mol
LogP3.32
Rot. Bonds6

About 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid

2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 21151166) has the molecular formula C16H10F4N4O4 and a molecular weight of 398.27 g/mol. Its IUPAC name is 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID21151166
Molecular FormulaC16H10F4N4O4
Molecular Weight398.27 g/mol
Exact Mass398.06
IUPAC Name2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES[N-]=[N+]=Nc1c(F)c(F)c(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(F)c1F
InChIInChI=1S/C16H10F4N4O4/c17-10-9(11(18)13(20)14(12(10)19)23-24-21)15(26)22-8(16(27)28)5-6-1-3-7(25)4-2-6/h1-4,8,25H,5H2,(H,22,26)(H,27,28)
InChIKeyOTOYSZBRLQZOQG-UHFFFAOYSA-N
XLogP3.32
TPSA135.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl] 4-[2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]oxy-4-iminobutanoate
CID 21151167
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
(2R)-2-[2-(4-azido-2,3,5,6-tetrafluorobenzoyl)hydrazinyl]-3-sulfanylpropanoic acid
CID 124669092
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
(2R)-3-(4-hydroxyphenyl)-2-(methylcarbamoylamino)propanoic acid
CID 104904497
(2S)-2-[(4-aminobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 12804970
2-[(4-bromobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid
CID 16773465
(2S)-2-[[4-(bromomethyl)benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 59127039
3-(4-hydroxyphenyl)-2-(3-methoxypropylcarbamoylamino)propanoic acid
CID 61194452
2-(2,2-dimethylpropanoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 16770506
(2R)-3-(4-hydroxyphenyl)-2-(propan-2-ylcarbamoylamino)propanoic acid
CID 28737836
2-(2,2-difluoroethylcarbamoylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 115408106

Frequently Asked Questions

What is the IUPAC name of 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid (CID 21151166) is 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is [N-]=[N+]=Nc1c(F)c(F)c(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(F)c1F.
What is the InChIKey of 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is OTOYSZBRLQZOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N4O4/c17-10-9(11(18)13(20)14(12(10)19)23-24-21)15(26)22-8(16(27)28)5-6-1-3-7(25)4-2-6/h1-4,8,25H,5H2,(H,22,26)(H,27,28).
What are the key properties of 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 398.27 g/mol, XLogP of 3.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-azido-2,3,5,6-tetrafluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 21151166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).