5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid

C14H17BrN2O4 — CID 61420483

IUPAC5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
SMILESCN(Cc1ccccc1Br)C(=O)NC(=O)CCCC(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-17(9-10-5-2-3-6-11(10)15)14(21)16-12(18)7-4-8-13(19)20/h2-3,5-6H,4,7-9H2,1H3,(H,19,20)(H,16,18,21)
InChIKeyJCJCKXAOCIDKPX-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.37
Rot. Bonds6

About 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid

5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid (PubChem CID 61420483) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
PubChem CID61420483
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
SMILESCN(Cc1ccccc1Br)C(=O)NC(=O)CCCC(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-17(9-10-5-2-3-6-11(10)15)14(21)16-12(18)7-4-8-13(19)20/h2-3,5-6H,4,7-9H2,1H3,(H,19,20)(H,16,18,21)
InChIKeyJCJCKXAOCIDKPX-UHFFFAOYSA-N
XLogP2.37
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 61412281
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
5-[[methyl(thiophen-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43527721
5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid
CID 28931995
5-[[ethyl(methyl)carbamoyl]amino]-5-oxopentanoic acid
CID 43263658
(2S)-2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxypropanoic acid
CID 61420011
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-3-hydroxybutanoic acid
CID 61420344
4-[(2-bromophenyl)methyl-methylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993043
N-[(2-bromophenyl)methyl]-4-hydroxy-N-methylbutanamide
CID 79204909
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N-[(2-bromophenyl)methyl]-N-methyl-4-(methylamino)butanamide
CID 54869193
2-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]hexanoic acid
CID 61420536

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid (CID 61420483) is 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid is CN(Cc1ccccc1Br)C(=O)NC(=O)CCCC(=O)O.
What is the InChIKey of 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid?
The InChIKey is JCJCKXAOCIDKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-17(9-10-5-2-3-6-11(10)15)14(21)16-12(18)7-4-8-13(19)20/h2-3,5-6H,4,7-9H2,1H3,(H,19,20)(H,16,18,21).
What are the key properties of 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid?
5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid has a molecular weight of 357.20 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-bromophenyl)methyl-methylcarbamoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 61420483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).