3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid

C13H15Br3N2O3 — CID 61185874

IUPAC3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H15Br3N2O3/c1-13(2,3)10(11(19)20)18-12(21)17-9-7(15)4-6(14)5-8(9)16/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyOPLCPQDUPAAXAM-UHFFFAOYSA-N
MW486.99 g/mol
LogP4.59
Rot. Bonds3

About 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid

3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (PubChem CID 61185874) has the molecular formula C13H15Br3N2O3 and a molecular weight of 486.99 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
PubChem CID61185874
Molecular FormulaC13H15Br3N2O3
Molecular Weight486.99 g/mol
Exact Mass483.86
IUPAC Name3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESCC(C)(C)C(NC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O
InChIInChI=1S/C13H15Br3N2O3/c1-13(2,3)10(11(19)20)18-12(21)17-9-7(15)4-6(14)5-8(9)16/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyOPLCPQDUPAAXAM-UHFFFAOYSA-N
XLogP4.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.99
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61193488
(2R)-2-[(2-bromo-6-chloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107614557
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
(2S)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 83077965
(2R)-2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927987
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107629069
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]propanoic acid
CID 61266732
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
(2R)-2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928242

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (CID 61185874) is 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is CC(C)(C)C(NC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O.
What is the InChIKey of 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The InChIKey is OPLCPQDUPAAXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br3N2O3/c1-13(2,3)10(11(19)20)18-12(21)17-9-7(15)4-6(14)5-8(9)16/h4-5,10H,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid has a molecular weight of 486.99 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61185874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).