2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

C13H17BrN2O3 — CID 62820601

IUPAC2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)NCc1cccc(Br)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,11(17)18)16(3)12(19)15-8-9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyQXEPLWXJNHKYPH-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.45
Rot. Bonds4

About 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid

2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 62820601) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID62820601
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)NCc1cccc(Br)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-13(2,11(17)18)16(3)12(19)15-8-9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyQXEPLWXJNHKYPH-UHFFFAOYSA-N
XLogP2.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(3-bromophenyl)methyl]-1-ethyl-1-methylurea
CID 78917448
2-[3-(3-bromophenyl)propanoyl-methylamino]-2-methylpropanoic acid
CID 62817750
2-[(3-bromophenyl)methylcarbamoyl-propylamino]acetic acid
CID 61414401
2-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 67025353
3-amino-N-[(3-bromophenyl)methyl]-3-methylbutanamide
CID 64678020
3-[[[methyl(2-methylbutan-2-yl)carbamoyl]amino]methyl]benzoic acid
CID 63959710
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
4-[(3-bromophenyl)methylamino]-N,N-dimethylbenzamide
CID 43230444
N-(4-aminophenyl)-N-[(3-bromophenyl)methylcarbamoyl]acetamide
CID 108898789
methyl 3-[(3-bromophenyl)methylamino]-3-oxopropanoate
CID 115174358
2-[(3-bromophenyl)methylcarbamoylamino]acetic acid
CID 16781261
3-[(3-bromophenyl)methylamino]-2,2-dimethylpropanamide
CID 115582736

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 62820601) is 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is CN(C(=O)NCc1cccc(Br)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is QXEPLWXJNHKYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-13(2,11(17)18)16(3)12(19)15-8-9-5-4-6-10(14)7-9/h4-7H,8H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid?
2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62820601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).