2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid

C11H13BrN2O3 — CID 61414155

IUPAC2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)NCc1ccccc1Br
InChIInChI=1S/C11H13BrN2O3/c1-14(7-10(15)16)11(17)13-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyJTHNJAHKRNZXNO-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.68
Rot. Bonds4

About 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid

2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid (PubChem CID 61414155) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
PubChem CID61414155
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)NCc1ccccc1Br
InChIInChI=1S/C11H13BrN2O3/c1-14(7-10(15)16)11(17)13-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyJTHNJAHKRNZXNO-UHFFFAOYSA-N
XLogP1.68
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromophenyl)methylcarbamoyl-(carboxymethyl)amino]acetic acid
CID 63644952
2-[(2-bromophenyl)methylcarbamoyl-tert-butylamino]acetic acid
CID 79257084
2-[(2-bromophenyl)methylcarbamoyl-cyclopentylamino]acetic acid
CID 61414112
N-[(2-bromophenyl)methyl]-2-(dimethylamino)acetamide
CID 110479783
N-[(2-bromophenyl)methyl]acetamide
CID 2824953
2-[2-[[[ethyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81317762
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
N-[(2-bromophenyl)methyl]-2-oxopropanamide
CID 110478310
2-[(3-bromo-2-methylphenyl)carbamoyl-methylamino]acetic acid
CID 107627390
2-[2-[[[2-hydroxypropyl(methyl)carbamoyl]amino]methyl]phenyl]acetic acid
CID 81318509
4-[(2-bromophenyl)methylamino]-3,3-dimethyl-4-oxobutanoic acid
CID 115164842
2-[methyl(pyridin-4-ylmethylcarbamoyl)amino]acetic acid
CID 43135912

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid?
The IUPAC name of 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid (CID 61414155) is 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid?
The canonical SMILES for 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid is CN(CC(=O)O)C(=O)NCc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid?
The InChIKey is JTHNJAHKRNZXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-14(7-10(15)16)11(17)13-6-8-4-2-3-5-9(8)12/h2-5H,6-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid?
2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid has a molecular weight of 301.14 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methylcarbamoyl-methylamino]acetic acid is sourced from PubChem (CID 61414155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).