2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid

C16H23NO3 — CID 79266009

IUPAC2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid
SMILESCC(C)c1ccc(C(=O)N(CC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-11(2)12-6-8-13(9-7-12)15(20)17(10-14(18)19)16(3,4)5/h6-9,11H,10H2,1-5H3,(H,18,19)
InChIKeyKQLRMGKZVDYAQC-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.14
Rot. Bonds4

About 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid

2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid (PubChem CID 79266009) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid
PubChem CID79266009
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid
SMILESCC(C)c1ccc(C(=O)N(CC(=O)O)C(C)(C)C)cc1
InChIInChI=1S/C16H23NO3/c1-11(2)12-6-8-13(9-7-12)15(20)17(10-14(18)19)16(3,4)5/h6-9,11H,10H2,1-5H3,(H,18,19)
InChIKeyKQLRMGKZVDYAQC-UHFFFAOYSA-N
XLogP3.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[tert-butyl-(4-methylsulfonylbenzoyl)amino]acetic acid
CID 79262249
3-[tert-butyl-(4-chlorobenzoyl)amino]-2-methylpropanoic acid
CID 82325390
2-[tert-butyl-(3-iodobenzoyl)amino]acetic acid
CID 79265858
3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid
CID 82324552
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
copper 4-propan-2-ylbenzoic acid
CID 54605006
2-[carboxymethyl-[1-(4-propan-2-ylphenyl)ethyl]amino]acetic acid
CID 65065744
2-(N-methyl-4-propan-2-ylanilino)acetic acid
CID 82113002
2-[3H-benzimidazole-5-carbonyl(tert-butyl)amino]acetic acid
CID 79265620
N,N-dibenzyl-4-propan-2-ylbenzamide
CID 5101447
2-[(3-acetamidobenzoyl)-tert-butylamino]acetic acid
CID 79264867
2-[tert-butyl-(3-cyanobenzoyl)amino]acetic acid
CID 79266612

Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid (CID 79266009) is 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid is CC(C)c1ccc(C(=O)N(CC(=O)O)C(C)(C)C)cc1.
What is the InChIKey of 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid?
The InChIKey is KQLRMGKZVDYAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)12-6-8-13(9-7-12)15(20)17(10-14(18)19)16(3,4)5/h6-9,11H,10H2,1-5H3,(H,18,19).
What are the key properties of 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid?
2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(4-propan-2-ylbenzoyl)amino]acetic acid is sourced from PubChem (CID 79266009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).