3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid

C12H14Br2N2O3 — CID 107601726

IUPAC3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C12H14Br2N2O3/c1-2-7(6-10(17)18)15-12(19)16-11-8(13)4-3-5-9(11)14/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyRMRBLGYTRUKZKB-UHFFFAOYSA-N
MW394.06 g/mol
LogP3.59
Rot. Bonds5

About 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid

3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid (PubChem CID 107601726) has the molecular formula C12H14Br2N2O3 and a molecular weight of 394.06 g/mol. Its IUPAC name is 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid
PubChem CID107601726
Molecular FormulaC12H14Br2N2O3
Molecular Weight394.06 g/mol
Exact Mass391.94
IUPAC Name3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid
SMILESCCC(CC(=O)O)NC(=O)Nc1c(Br)cccc1Br
InChIInChI=1S/C12H14Br2N2O3/c1-2-7(6-10(17)18)15-12(19)16-11-8(13)4-3-5-9(11)14/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyRMRBLGYTRUKZKB-UHFFFAOYSA-N
XLogP3.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.06
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,6-dibromophenyl)carbamoylamino]-3-hydroxypropanoic acid
CID 107601798
1-(2-bromophenyl)-3-pentan-3-ylurea
CID 108888381
4-amino-2-[(2,6-dibromophenyl)carbamoylamino]-4-oxobutanoic acid
CID 107601699
(2S)-2-[(2,6-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 107601668
N-(2,6-dibromophenyl)propanamide
CID 103863189
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
2-[(2,6-dibromophenyl)carbamoylamino]-2-ethylbutanoic acid
CID 107601814
3-[(2-bromo-3-methylbenzoyl)amino]pentanoic acid
CID 107981531
2-(2,6-dibromoanilino)butanoic acid
CID 107597732
2,6-dibromo-N-pentan-3-ylaniline
CID 107597667
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
1-[2,6-di(propan-2-yl)phenyl]-3-(1-hydroxybutan-2-yl)urea
CID 110890372

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid?
The IUPAC name of 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid (CID 107601726) is 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid.
What is the SMILES notation for 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid?
The canonical SMILES for 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid is CCC(CC(=O)O)NC(=O)Nc1c(Br)cccc1Br.
What is the InChIKey of 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid?
The InChIKey is RMRBLGYTRUKZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3/c1-2-7(6-10(17)18)15-12(19)16-11-8(13)4-3-5-9(11)14/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid?
3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid has a molecular weight of 394.06 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dibromophenyl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 107601726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).