3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid

C15H20BrNO3 — CID 81470318

IUPAC3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)C(C)(C)C)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-10-5-6-11(9-12(10)16)14(20)17(15(2,3)4)8-7-13(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyBWXRKRRLLKOKPN-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.47
Rot. Bonds4

About 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid

3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid (PubChem CID 81470318) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
PubChem CID81470318
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid
SMILESCc1ccc(C(=O)N(CCC(=O)O)C(C)(C)C)cc1Br
InChIInChI=1S/C15H20BrNO3/c1-10-5-6-11(9-12(10)16)14(20)17(15(2,3)4)8-7-13(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19)
InChIKeyBWXRKRRLLKOKPN-UHFFFAOYSA-N
XLogP3.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(6-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 66464230
3-[tert-butyl-(5-chloro-2-methylbenzoyl)amino]propanoic acid
CID 82880950
3-[(5-bromopyridine-3-carbonyl)-tert-butylamino]propanoic acid
CID 60826040
3-[(3-bromo-5-chlorobenzoyl)-tert-butylamino]propanoic acid
CID 107937782
3-[tert-butyl-(2-methyl-5-methylsulfanylbenzoyl)amino]propanoic acid
CID 60825144
3-bromo-N-[2-(N-(3-bromo-4-methylbenzoyl)anilino)ethyl]-4-methyl-N-phenylbenzamide
CID 4511439
3-[tert-butyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60826033
4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285495
6-[(3-bromo-4-methylbenzoyl)amino]-4-methylhexanoic acid
CID 81470620
3-[tert-butyl-(2-chloro-4-methylbenzoyl)amino]propanoic acid
CID 106860500
3-bromo-N-(2-chloroethyl)-N-cyclobutyl-4-methylbenzamide
CID 102872550
3-[tert-butyl-(2-hydroxybenzoyl)amino]propanoic acid
CID 54926194

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid?
The IUPAC name of 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid (CID 81470318) is 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid is Cc1ccc(C(=O)N(CCC(=O)O)C(C)(C)C)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid?
The InChIKey is BWXRKRRLLKOKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-10-5-6-11(9-12(10)16)14(20)17(15(2,3)4)8-7-13(18)19/h5-6,9H,7-8H2,1-4H3,(H,18,19).
What are the key properties of 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid?
3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid has a molecular weight of 342.23 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylbenzoyl)-tert-butylamino]propanoic acid is sourced from PubChem (CID 81470318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).