2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid

C13H17BrN2O3 — CID 107576585

IUPAC2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1cc(C)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-4-13(3,11(17)18)16-12(19)15-10-6-8(2)5-9(14)7-10/h5-7H,4H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyUCVIXZRCEHDEPB-UHFFFAOYSA-N
MW329.19 g/mol
LogP3.13
Rot. Bonds4

About 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid

2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 107576585) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
PubChem CID107576585
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1cc(C)cc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3/c1-4-13(3,11(17)18)16-12(19)15-10-6-8(2)5-9(14)7-10/h5-7H,4H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyUCVIXZRCEHDEPB-UHFFFAOYSA-N
XLogP3.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
CID 79792256
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
3-[(3-bromo-5-methylphenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 107576678
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294
2-[(4-ethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798274
2-(3,5-dimethylanilino)-2-methylbutanoic acid
CID 71564852
1-(3-bromo-5-methylphenyl)-3-methylurea
CID 104938547
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576611
1-tert-butyl-3-(3,5-dimethylphenyl)urea
CID 6469320
3-[(3-bromo-5-methylphenyl)carbamoylamino]propanoic acid
CID 107576602
2-methyl-2-[(2,3,5,6-tetrafluorophenyl)carbamoylamino]butanoic acid
CID 107642257

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid (CID 107576585) is 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)Nc1cc(C)cc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is UCVIXZRCEHDEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-4-13(3,11(17)18)16-12(19)15-10-6-8(2)5-9(14)7-10/h5-7H,4H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid?
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 329.19 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 107576585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).