2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid

C12H10F3N5O4 — CID 155446838

IUPAC2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCC(=O)NCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N5O4/c13-12(14,15)8-3-6(19-20-16)1-2-7(8)11(24)18-4-9(21)17-5-10(22)23/h1-3H,4-5H2,(H,17,21)(H,18,24)(H,22,23)
InChIKeyYNOVQCSMFRWVRB-UHFFFAOYSA-N
MW345.24 g/mol
LogP1.58
Rot. Bonds6

About 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid

2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid (PubChem CID 155446838) has the molecular formula C12H10F3N5O4 and a molecular weight of 345.24 g/mol. Its IUPAC name is 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid
PubChem CID155446838
Molecular FormulaC12H10F3N5O4
Molecular Weight345.24 g/mol
Exact Mass345.07
IUPAC Name2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid
SMILES[N-]=[N+]=Nc1ccc(C(=O)NCC(=O)NCC(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N5O4/c13-12(14,15)8-3-6(19-20-16)1-2-7(8)11(24)18-4-9(21)17-5-10(22)23/h1-3H,4-5H2,(H,17,21)(H,18,24)(H,22,23)
InChIKeyYNOVQCSMFRWVRB-UHFFFAOYSA-N
XLogP1.58
TPSA144.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 51.58
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid with MolForge

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Related Compounds

3-amino-4-[4-azido-2-(trifluoromethyl)benzoyl]oxy-4-oxobutanoic acid
CID 175209230
4-(3-azidophenyl)-2-(trifluoromethyl)benzoic acid
CID 155436745
2-[[2-[(4-amino-2-fluorobenzoyl)amino]acetyl]amino]acetic acid
CID 103870021
2-[[2-[(2-hydroxy-4-methylbenzoyl)amino]acetyl]amino]acetic acid
CID 43465546
2-[[2-[(3,5-difluorobenzoyl)amino]acetyl]amino]acetic acid
CID 43387598
4-azido-N-ethyl-2-methoxybenzamide
CID 140535521
2-[[2-[4-bromo-2-(trifluoromethyl)anilino]acetyl]amino]acetic acid
CID 65484378
2-[[2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]acetic acid
CID 113451591
2-[[2-[(2-ethoxybenzoyl)amino]acetyl]amino]acetic acid
CID 43387480
4-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-(trifluoromethyl)benzamide
CID 103925334
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]acetic acid
CID 3478136
2-[4-carbamoyl-3-(trifluoromethyl)anilino]acetic acid
CID 43320600

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid (CID 155446838) is 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid is [N-]=[N+]=Nc1ccc(C(=O)NCC(=O)NCC(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid?
The InChIKey is YNOVQCSMFRWVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O4/c13-12(14,15)8-3-6(19-20-16)1-2-7(8)11(24)18-4-9(21)17-5-10(22)23/h1-3H,4-5H2,(H,17,21)(H,18,24)(H,22,23).
What are the key properties of 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid?
2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid has a molecular weight of 345.24 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[4-azido-2-(trifluoromethyl)benzoyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 155446838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).