2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid

C11H13BrN2O3 — CID 43135768

IUPAC2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
SMILESCc1cc(NC(=O)N(C)CC(=O)O)ccc1Br
InChIInChI=1S/C11H13BrN2O3/c1-7-5-8(3-4-9(7)12)13-11(17)14(2)6-10(15)16/h3-5H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyMKZPSPNZXGNCOA-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.31
Rot. Bonds3

About 2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid

2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid (PubChem CID 43135768) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
PubChem CID43135768
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid
SMILESCc1cc(NC(=O)N(C)CC(=O)O)ccc1Br
InChIInChI=1S/C11H13BrN2O3/c1-7-5-8(3-4-9(7)12)13-11(17)14(2)6-10(15)16/h3-5H,6H2,1-2H3,(H,13,17)(H,15,16)
InChIKeyMKZPSPNZXGNCOA-UHFFFAOYSA-N
XLogP2.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]acetic acid
CID 115378578
(2S)-3-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]-N,2-dimethylpropanamide
CID 96569550
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-propylamino]acetic acid
CID 61008549
3-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]amino]propanoic acid
CID 43466628
2-[carboxymethyl-[(3,4-dimethylphenyl)carbamoyl]amino]acetic acid
CID 63645091
2-[[2-(4-bromo-3-methylanilino)-2-oxoethyl]-prop-2-ynylamino]acetic acid
CID 79274703
4-[(4-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 28746010
2-[3-(4-bromo-3-methylphenyl)propanoyl-methylamino]acetic acid
CID 119346438
2-[methyl-[(4-propan-2-yloxyphenyl)carbamoyl]amino]acetic acid
CID 43318594
2-[2-aminoethyl(methyl)amino]-N-(4-bromo-3-methylphenyl)acetamide
CID 55103559
2-[(3-bromo-4-methylphenyl)carbamoyl-cyclopentylamino]acetic acid
CID 63334919
2-[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]acetic acid
CID 43318418

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid (CID 43135768) is 2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid is Cc1cc(NC(=O)N(C)CC(=O)O)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid?
The InChIKey is MKZPSPNZXGNCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-7-5-8(3-4-9(7)12)13-11(17)14(2)6-10(15)16/h3-5H,6H2,1-2H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid?
2-[(4-bromo-3-methylphenyl)carbamoyl-methylamino]acetic acid has a molecular weight of 301.14 g/mol, XLogP of 2.31, 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-methylphenyl)carbamoyl-methylamino]acetic acid is sourced from PubChem (CID 43135768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).