3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid

C11H13BrN2O3 — CID 61181043

IUPAC3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)ccc1NC(=O)NCCC(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-7-6-8(12)2-3-9(7)14-11(17)13-5-4-10(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGJNWQMRQFYPLIX-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.35
Rot. Bonds4

About 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid

3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid (PubChem CID 61181043) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
PubChem CID61181043
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1cc(Br)ccc1NC(=O)NCCC(=O)O
InChIInChI=1S/C11H13BrN2O3/c1-7-6-8(12)2-3-9(7)14-11(17)13-5-4-10(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyGJNWQMRQFYPLIX-UHFFFAOYSA-N
XLogP2.35
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
4-[(4-bromo-2-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62049442
1-(4-bromo-2-methylphenyl)-3-(3-phenoxypropyl)urea
CID 108883260
1-(4-bromo-2-methylphenyl)-3-[2-(3,5-dimethylphenoxy)ethyl]urea
CID 112974036
1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 52565167
1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
CID 3869788
3-[[4-bromo-2-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 103193516
3-[[(4-bromo-2-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 81073449
1-(4-bromo-2-methylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3790845
1-(4-bromo-2-methylphenyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]urea
CID 75522451
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
1-(4-bromo-2-methylphenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 111437547

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid (CID 61181043) is 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid is Cc1cc(Br)ccc1NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid?
The InChIKey is GJNWQMRQFYPLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7-6-8(12)2-3-9(7)14-11(17)13-5-4-10(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid?
3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid has a molecular weight of 301.14 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 61181043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).