2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid

C13H17BrN2O3 — CID 107576330

IUPAC2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1cc(NC(=O)N(C)C(C)C(=O)O)cc(C)c1Br
InChIInChI=1S/C13H17BrN2O3/c1-7-5-10(6-8(2)11(7)14)15-13(19)16(4)9(3)12(17)18/h5-6,9H,1-4H3,(H,15,19)(H,17,18)
InChIKeyOULCYDYPMQNEGS-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.00
Rot. Bonds3

About 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid

2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid (PubChem CID 107576330) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
PubChem CID107576330
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid
SMILESCc1cc(NC(=O)N(C)C(C)C(=O)O)cc(C)c1Br
InChIInChI=1S/C13H17BrN2O3/c1-7-5-10(6-8(2)11(7)14)15-13(19)16(4)9(3)12(17)18/h5-6,9H,1-4H3,(H,15,19)(H,17,18)
InChIKeyOULCYDYPMQNEGS-UHFFFAOYSA-N
XLogP3.00
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[methyl(phenylcarbamoyl)amino]propanoic acid
CID 71355606
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-butan-2-ylamino]acetic acid
CID 107576309
2-[(4-bromo-3-nitrophenyl)carbamoyl-methylamino]propanoic acid
CID 79767782
2-[(3,4-dimethoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62637175
(2S)-2-amino-N-(4-bromo-3,5-dimethylphenyl)propanamide
CID 107574322
2-[(4-bromo-2-fluorophenyl)carbamoyl-methylamino]propanoic acid
CID 62639550
2-[2,3-dihydro-1H-inden-5-ylcarbamoyl(methyl)amino]propanoic acid
CID 62638284
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-methylamino]propanoic acid
CID 55097025
N-(4-bromo-3,5-dimethylphenyl)-2-(methylamino)propanamide
CID 107574214
2-[(5-bromo-2-methoxyphenyl)carbamoyl-methylamino]propanoic acid
CID 62639776
3-(4-bromo-3,5-dimethylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 99836315
2-[[3-(methoxymethyl)phenyl]carbamoyl-methylamino]propanoic acid
CID 62637949

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid (CID 107576330) is 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid is Cc1cc(NC(=O)N(C)C(C)C(=O)O)cc(C)c1Br.
What is the InChIKey of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid?
The InChIKey is OULCYDYPMQNEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-7-5-10(6-8(2)11(7)14)15-13(19)16(4)9(3)12(17)18/h5-6,9H,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid?
2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3,5-dimethylphenyl)carbamoyl-methylamino]propanoic acid is sourced from PubChem (CID 107576330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).