2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid

C14H16N2O3 — CID 79266612

IUPAC2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)16(9-12(17)18)13(19)11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H,17,18)
InChIKeyHOTJWQPEFQSJCM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.88
Rot. Bonds3

About 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid

2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid (PubChem CID 79266612) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
PubChem CID79266612
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)C(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O3/c1-14(2,3)16(9-12(17)18)13(19)11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H,17,18)
InChIKeyHOTJWQPEFQSJCM-UHFFFAOYSA-N
XLogP1.88
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
CID 79265858
N,N-ditert-butyl-3-cyanobenzamide
CID 59614204
2-[(3-cyanobenzoyl)-cyclopropylamino]acetic acid
CID 54946205
2-[(3-acetamidobenzoyl)-tert-butylamino]acetic acid
CID 79264867
3-(azanylidyne(113C)methyl)(13C)benzoic acid
CID 76973042
2-[tert-butyl-[(3-cyanophenyl)methyl]amino]acetic acid
CID 79268938
3-cyanobenzoic acid;silver
CID 88821173
3-cyano-N-ethyl-N-(2-methylprop-2-enyl)benzamide
CID 24697009
2-[tert-butyl-(3-cyanophenyl)sulfonylamino]acetic acid
CID 79268636
2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
CID 79265620
3-cyano-N-(cyanomethyl)-N-ethylbenzamide
CID 47446256
2-[(3-cyanobenzoyl)-methylamino]propanoic acid
CID 62626883

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid (CID 79266612) is 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)C(=O)c1cccc(C#N)c1.
What is the InChIKey of 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid?
The InChIKey is HOTJWQPEFQSJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-14(2,3)16(9-12(17)18)13(19)11-6-4-5-10(7-11)8-15/h4-7H,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid?
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid has a molecular weight of 260.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid is sourced from PubChem (CID 79266612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).