2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid

C13H17BrN2O3 — CID 62638488

IUPAC2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-9(12(17)18)16(3)13(19)15(2)8-10-6-4-5-7-11(10)14/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyXKCYURPVYHZIAJ-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.41
Rot. Bonds4

About 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid

2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid (PubChem CID 62638488) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
PubChem CID62638488
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
SMILESCC(C(=O)O)N(C)C(=O)N(C)Cc1ccccc1Br
InChIInChI=1S/C13H17BrN2O3/c1-9(12(17)18)16(3)13(19)15(2)8-10-6-4-5-7-11(10)14/h4-7,9H,8H2,1-3H3,(H,17,18)
InChIKeyXKCYURPVYHZIAJ-UHFFFAOYSA-N
XLogP2.41
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(2-fluorophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid
CID 62638125
N-[(2-bromophenyl)methyl]-N,3-dimethylbutanamide
CID 60630959
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N-[(2-bromophenyl)methyl]-2-hydroxy-N-methylacetamide
CID 16769580
(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61420011
4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993043
3-(2-bromophenyl)-N-[(2-bromophenyl)methyl]-N-methylpropanamide
CID 55833713
methyl 2-[(2-bromophenyl)methyl-methylamino]propanoate
CID 60705715
2-[(2-bromophenyl)methyl-methylamino]-N,N-di(propan-2-yl)propanamide
CID 55430697
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-methoxypropanoic acid
CID 81084331
3-[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66136027

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid?
The IUPAC name of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid (CID 62638488) is 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid.
What is the SMILES notation for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid?
The canonical SMILES for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid is CC(C(=O)O)N(C)C(=O)N(C)Cc1ccccc1Br.
What is the InChIKey of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid?
The InChIKey is XKCYURPVYHZIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-9(12(17)18)16(3)13(19)15(2)8-10-6-4-5-7-11(10)14/h4-7,9H,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid?
2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)methyl-methylcarbamoyl]-methylamino]propanoic acid is sourced from PubChem (CID 62638488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).