3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid

C15H21NO3 — CID 82324552

IUPAC3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(14(18)19)10-16(15(2,3)4)13(17)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,18,19)
InChIKeyATSPEKXLHLVDPU-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.65
Rot. Bonds4

About 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid

3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid (PubChem CID 82324552) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid
PubChem CID82324552
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C15H21NO3/c1-11(14(18)19)10-16(15(2,3)4)13(17)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,18,19)
InChIKeyATSPEKXLHLVDPU-UHFFFAOYSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(-)-cis-2-Benzamidocyclohexanecarboxylic Acid
CID 1268226
N,N-Diethyl-p-toluamide
CID 75946
3-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)propanoic acid
CID 648461
(2S)-3-methyl-2-(phenylformamido)butanoic acid
CID 730290
N-benzoyl-N-methylglycine
CID 75728
Butanoic acid, 4-(benzoylamino)-
CID 37118
N-benzoyl-D-alanine
CID 91514
4-(Diethylcarbamoyl)phenylboronic Acid
CID 2773375

Frequently Asked Questions

What is the IUPAC name of 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid (CID 82324552) is 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid is CC(CN(C(=O)c1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid?
The InChIKey is ATSPEKXLHLVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(14(18)19)10-16(15(2,3)4)13(17)12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,18,19).
What are the key properties of 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid?
3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82324552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).