3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid

C14H16BrNO3 — CID 60845609

IUPAC3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid
SMILESCc1cc(Br)ccc1C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H16BrNO3/c1-9-8-10(15)2-5-12(9)14(19)16(11-3-4-11)7-6-13(17)18/h2,5,8,11H,3-4,6-7H2,1H3,(H,17,18)
InChIKeyKNDGUHMICDZFBD-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.84
Rot. Bonds5

About 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid

3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid (PubChem CID 60845609) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid
PubChem CID60845609
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid
SMILESCc1cc(Br)ccc1C(=O)N(CCC(=O)O)C1CC1
InChIInChI=1S/C14H16BrNO3/c1-9-8-10(15)2-5-12(9)14(19)16(11-3-4-11)7-6-13(17)18/h2,5,8,11H,3-4,6-7H2,1H3,(H,17,18)
InChIKeyKNDGUHMICDZFBD-UHFFFAOYSA-N
XLogP2.84
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromo-2-chlorobenzoyl)-cyclopropylamino]propanoic acid
CID 60845778
4-bromo-N-(2-bromoethyl)-N-cyclohexyl-2-methylbenzamide
CID 80658918
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
3-[(5-chloro-2-methylbenzoyl)-cyclopropylamino]propanoic acid
CID 82880452
4-bromo-2-methyl-N-propyl-N-pyrrolidin-3-ylbenzamide
CID 63300963
3-[cyclopropyl-(2,3-dimethylbenzoyl)amino]propanoic acid
CID 60844855
3-[cyclopropyl-(4-hydroxy-3-methylbenzoyl)amino]propanoic acid
CID 107674734
3-[cyclopropyl-(3-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 54926497
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]propanoic acid
CID 63209469
3-[(4-chloro-2-hydroxybenzoyl)-cyclopropylamino]propanoic acid
CID 60845225
3-[cyclopropyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674735
4-bromo-N-cyclopropyl-N-(2-hydroxyethyl)-2-sulfanylbenzamide
CID 107026297

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid (CID 60845609) is 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid is Cc1cc(Br)ccc1C(=O)N(CCC(=O)O)C1CC1.
What is the InChIKey of 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid?
The InChIKey is KNDGUHMICDZFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-9-8-10(15)2-5-12(9)14(19)16(11-3-4-11)7-6-13(17)18/h2,5,8,11H,3-4,6-7H2,1H3,(H,17,18).
What are the key properties of 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid?
3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid has a molecular weight of 326.19 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid is sourced from PubChem (CID 60845609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).