3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

C13H17BrN2O3 — CID 55007474

IUPAC3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(Br)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8-4-5-10(14)6-11(8)15-13(19)16(3)7-9(2)12(17)18/h4-6,9H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyLILIVSUZYHBNAY-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.94
Rot. Bonds4

About 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 55007474) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID55007474
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCc1ccc(Br)cc1NC(=O)N(C)CC(C)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-8-4-5-10(14)6-11(8)15-13(19)16(3)7-9(2)12(17)18/h4-6,9H,7H2,1-3H3,(H,15,19)(H,17,18)
InChIKeyLILIVSUZYHBNAY-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-methylphenyl)-1-(3-hydroxybutyl)-1-methylurea
CID 111578954
3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122093422
2-methyl-3-[methyl-[[2-methyl-5-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoyl]amino]propanoic acid
CID 122076338
2-methyl-3-[methyl-[(2-methyl-5-piperidin-1-ylsulfonylphenyl)carbamoyl]amino]propanoic acid
CID 122073897
3-[(2-bromo-4-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007174
3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091610
2-methyl-3-[methyl-[[2-methyl-5-(1,3-oxazol-2-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122088128
2-methyl-3-[methyl-[[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]carbamoyl]amino]propanoic acid
CID 122079022
3-[(3-iodo-4-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 114257758
3-[(5-bromo-2-methylphenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 61204869
3-[(4-bromo-2,6-difluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 65498833
3-[[2-hydroxypropyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 62338545

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 55007474) is 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is Cc1ccc(Br)cc1NC(=O)N(C)CC(C)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is LILIVSUZYHBNAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8-4-5-10(14)6-11(8)15-13(19)16(3)7-9(2)12(17)18/h4-6,9H,7H2,1-3H3,(H,15,19)(H,17,18).
What are the key properties of 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 329.19 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).