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

C12H13Br3N2O3 — CID 80540718

IUPAC2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESCC(CCNC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H13Br3N2O3/c1-6(11(18)19)2-3-16-12(20)17-10-8(14)4-7(13)5-9(10)15/h4-6H,2-3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQPYOVZYQNKNQSM-UHFFFAOYSA-N
MW472.96 g/mol
LogP4.21
Rot. Bonds5

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

2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (PubChem CID 80540718) has the molecular formula C12H13Br3N2O3 and a molecular weight of 472.96 g/mol. Its IUPAC name is 2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
PubChem CID80540718
Molecular FormulaC12H13Br3N2O3
Molecular Weight472.96 g/mol
Exact Mass469.85
IUPAC Name2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
SMILESCC(CCNC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H13Br3N2O3/c1-6(11(18)19)2-3-16-12(20)17-10-8(14)4-7(13)5-9(10)15/h4-6H,2-3H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyQPYOVZYQNKNQSM-UHFFFAOYSA-N
XLogP4.21
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.96
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-hydroxy-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 107838027
5-[(2,4-dibromophenyl)carbamoylamino]-2-methylpentanoic acid
CID 104686390
4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61184998
(2S)-4-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]pentanoic acid
CID 61184103
4-[(3-bromo-4-methoxyphenyl)carbamoylamino]-2-methylbutanoic acid
CID 80541052
2-methyl-3-(2,4,6-tribromoanilino)propanoic acid
CID 43538626
3-(propan-2-ylamino)-N-(2,4,6-tribromophenyl)propanamide
CID 60854870
4-hydroxy-N-(2,4,6-tribromophenyl)pentanamide
CID 79201496
5-[(2-bromo-5-fluorophenyl)carbamoylamino]-2-methylpentanoic acid
CID 107628919
3,3-dimethyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 61185874
2-methyl-4-(1,3,4-thiadiazol-2-ylcarbamoylamino)butanoic acid
CID 80540120
3,5-dibromo-2-[2-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 63112153

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid (CID 80540718) is 2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is CC(CCNC(=O)Nc1c(Br)cc(Br)cc1Br)C(=O)O.
What is the InChIKey of 2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
The InChIKey is QPYOVZYQNKNQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br3N2O3/c1-6(11(18)19)2-3-16-12(20)17-10-8(14)4-7(13)5-9(10)15/h4-6H,2-3H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid?
2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid has a molecular weight of 472.96 g/mol, XLogP of 4.21, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 80540718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).