2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid

C12H14Br2N2O3 — CID 65223594

IUPAC2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C12H14Br2N2O3/c1-2-7(11(17)18)6-15-12(19)16-10-5-8(13)3-4-9(10)14/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYBFOAQUUHLYXCS-UHFFFAOYSA-N
MW394.06 g/mol
LogP3.44
Rot. Bonds5

About 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid

2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid (PubChem CID 65223594) has the molecular formula C12H14Br2N2O3 and a molecular weight of 394.06 g/mol. Its IUPAC name is 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
PubChem CID65223594
Molecular FormulaC12H14Br2N2O3
Molecular Weight394.06 g/mol
Exact Mass391.94
IUPAC Name2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
SMILESCCC(CNC(=O)Nc1cc(Br)ccc1Br)C(=O)O
InChIInChI=1S/C12H14Br2N2O3/c1-2-7(11(17)18)6-15-12(19)16-10-5-8(13)3-4-9(10)14/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyYBFOAQUUHLYXCS-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2,5-dibromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688853
2-[[(2,4-dibromo-5-methoxyphenyl)carbamoylamino]methyl]butanoic acid
CID 103416262
2-[[(5-bromo-2-cyanophenyl)carbamoylamino]methyl]pentanoic acid
CID 107799809
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
1-[(2R)-butan-2-yl]-3-(2,5-dibromophenyl)urea
CID 51945845
2-bromo-N-(2,5-dibromophenyl)butanamide
CID 62856561
2-[[(2,4-dichlorophenyl)carbamoylamino]methyl]butanoic acid
CID 65219369
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
3-[(2,5-dibromophenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66176576
(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840754
(2S,3R)-2-[(2,5-dibromophenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104966010

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid?
The IUPAC name of 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid (CID 65223594) is 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid.
What is the SMILES notation for 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid?
The canonical SMILES for 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid is CCC(CNC(=O)Nc1cc(Br)ccc1Br)C(=O)O.
What is the InChIKey of 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid?
The InChIKey is YBFOAQUUHLYXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O3/c1-2-7(11(17)18)6-15-12(19)16-10-5-8(13)3-4-9(10)14/h3-5,7H,2,6H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid?
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid has a molecular weight of 394.06 g/mol, XLogP of 3.44, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid is sourced from PubChem (CID 65223594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).