benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid

C19H19F3N2O5 — CID 67827899

IUPACbenzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
SMILESNc1cccc(C(=O)NCCC(=O)OCc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N2O3.C2HF3O2/c18-15-8-4-7-14(11-15)17(21)19-10-9-16(20)22-12-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-8,11H,9-10,12,18H2,(H,19,21);(H,6,7)
InChIKeySIKRRHRZNZYQAG-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.77
Rot. Bonds6

About benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid

benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid (PubChem CID 67827899) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
PubChem CID67827899
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Namebenzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid
SMILESNc1cccc(C(=O)NCCC(=O)OCc2ccccc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H18N2O3.C2HF3O2/c18-15-8-4-7-14(11-15)17(21)19-10-9-16(20)22-12-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-8,11H,9-10,12,18H2,(H,19,21);(H,6,7)
InChIKeySIKRRHRZNZYQAG-UHFFFAOYSA-N
XLogP2.77
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-[[3-[[3-(phenylmethoxycarbonylaminomethyl)benzoyl]amino]benzoyl]amino]propanoate
CID 19996339
benzyl 3-[[3-[[[4-(N'-phenylmethoxycarbonylcarbamimidoyl)benzoyl]amino]methyl]benzoyl]amino]propanoate
CID 54178877
3-amino-N-[3-(2-phenylethoxy)propyl]benzamide;hydrochloride
CID 119739690
3-amino-N-(4-phenylbutyl)benzamide;hydrochloride
CID 19353694
3-amino-N-(3-phenoxypropyl)benzamide
CID 62074463
[2-(trifluoromethyl)phenyl]methyl 3-[(3-methylbenzoyl)amino]propanoate
CID 25494057
3-amino-N-(5,5,5-trifluoropentyl)benzamide
CID 113326624
3-amino-N-(2,2-dimethyl-3-phenylpropyl)benzamide
CID 119794357
benzyl 2-[(3-phenoxybenzoyl)amino]acetate
CID 7980431
benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate
CID 54284378
benzyl 3-[[3-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]benzoyl]amino]propanoate
CID 19996313
benzyl 3-[[3,6-diamino-5-(2-methoxyethylcarbamoyl)pyrazine-2-carbonyl]amino]propanoate
CID 67890720

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid (CID 67827899) is benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid is Nc1cccc(C(=O)NCCC(=O)OCc2ccccc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is SIKRRHRZNZYQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3.C2HF3O2/c18-15-8-4-7-14(11-15)17(21)19-10-9-16(20)22-12-13-5-2-1-3-6-13;3-2(4,5)1(6)7/h1-8,11H,9-10,12,18H2,(H,19,21);(H,6,7).
What are the key properties of benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid?
benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 412.36 g/mol, XLogP of 2.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(3-aminobenzoyl)amino]propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67827899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).