2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid

C15H21BrN2O3 — CID 107473882

IUPAC2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(13(19)20)9-17-14(21)18-12-7-5-4-6-11(12)16/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyVCIMYOBUOKQDLW-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.71
Rot. Bonds5

About 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid

2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid (PubChem CID 107473882) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
PubChem CID107473882
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)CC(CNC(=O)Nc1ccccc1Br)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(13(19)20)9-17-14(21)18-12-7-5-4-6-11(12)16/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H2,17,18,21)
InChIKeyVCIMYOBUOKQDLW-UHFFFAOYSA-N
XLogP3.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromophenyl)-3-(2-hydroxypropyl)urea
CID 117235730
2-[[(3-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107473884
4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107473750
5-[(2-bromophenyl)carbamoylamino]-4-methylpentanoic acid
CID 82688840
1-(2-bromophenyl)-3-(2-hydroxy-2,3-dimethylbutyl)urea
CID 111120348
1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
2-[[[2-(trifluoromethyl)phenyl]carbamoylamino]methyl]butanoic acid
CID 65219510
2-[(2-bromophenyl)carbamoyl]-3,3-dimethylbutanoic acid
CID 116536665
2-[[(2,5-dibromophenyl)carbamoylamino]methyl]butanoic acid
CID 65223594
1-(2-bromophenyl)-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388620
2-[[(1,3-dimethylpyrazol-4-yl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid
CID 107474760
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The IUPAC name of 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid (CID 107473882) is 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The canonical SMILES for 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid is CC(C)(C)CC(CNC(=O)Nc1ccccc1Br)C(=O)O.
What is the InChIKey of 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
The InChIKey is VCIMYOBUOKQDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-15(2,3)8-10(13(19)20)9-17-14(21)18-12-7-5-4-6-11(12)16/h4-7,10H,8-9H2,1-3H3,(H,19,20)(H2,17,18,21).
What are the key properties of 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid?
2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-bromophenyl)carbamoylamino]methyl]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107473882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).