tert-butyl 2-[(3-aminobenzoyl)amino]acetate

C13H18N2O3 — CID 20745560

IUPACtert-butyl 2-[(3-aminobenzoyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-11(16)8-15-12(17)9-5-4-6-10(14)7-9/h4-7H,8,14H2,1-3H3,(H,15,17)
InChIKeyVEJUDPJEOCDDOQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.34
Rot. Bonds3

About tert-butyl 2-[(3-aminobenzoyl)amino]acetate

tert-butyl 2-[(3-aminobenzoyl)amino]acetate (PubChem CID 20745560) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 2-[(3-aminobenzoyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3-aminobenzoyl)amino]acetate
PubChem CID20745560
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl 2-[(3-aminobenzoyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-11(16)8-15-12(17)9-5-4-6-10(14)7-9/h4-7H,8,14H2,1-3H3,(H,15,17)
InChIKeyVEJUDPJEOCDDOQ-UHFFFAOYSA-N
XLogP1.34
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2-amino-2-oxoethyl)benzamide
CID 16775093
tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate
CID 69161819
3-amino-N-(2-methoxy-2-methylpropyl)benzamide
CID 115739688
3-amino-N-(2,2-dimethylbutyl)benzamide
CID 103459945
3-amino-N-[2-(2,2-dimethylpropanoylamino)ethyl]benzamide
CID 119763189
3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 115427957
3-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 106249245
3-amino-N-(2,2-dimethyl-3-phenylpropyl)benzamide
CID 119794357
3-amino-N-[2-(dimethylamino)-2-methylpropyl]benzamide;dihydrochloride
CID 119830617
3-amino-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 119737424
3-amino-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 43498520
tert-butyl 2-[(4-methoxybenzoyl)amino]acetate
CID 135045716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-aminobenzoyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(3-aminobenzoyl)amino]acetate (CID 20745560) is tert-butyl 2-[(3-aminobenzoyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(3-aminobenzoyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(3-aminobenzoyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1cccc(N)c1.
What is the InChIKey of tert-butyl 2-[(3-aminobenzoyl)amino]acetate?
The InChIKey is VEJUDPJEOCDDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)18-11(16)8-15-12(17)9-5-4-6-10(14)7-9/h4-7H,8,14H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 2-[(3-aminobenzoyl)amino]acetate?
tert-butyl 2-[(3-aminobenzoyl)amino]acetate has a molecular weight of 250.30 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-aminobenzoyl)amino]acetate is sourced from PubChem (CID 20745560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).