5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid

C15H21BrN2O3 — CID 104686336

IUPAC5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N(C)Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-11(14(19)20)4-3-9-17-15(21)18(2)10-12-5-7-13(16)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyKGCWEJXSJOTVPL-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.09
Rot. Bonds7

About 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid

5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid (PubChem CID 104686336) has the molecular formula C15H21BrN2O3 and a molecular weight of 357.25 g/mol. Its IUPAC name is 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid.

Molecular Properties

Compound Name5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
PubChem CID104686336
Molecular FormulaC15H21BrN2O3
Molecular Weight357.25 g/mol
Exact Mass356.07
IUPAC Name5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
SMILESCC(CCCNC(=O)N(C)Cc1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C15H21BrN2O3/c1-11(14(19)20)4-3-9-17-15(21)18(2)10-12-5-7-13(16)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyKGCWEJXSJOTVPL-UHFFFAOYSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[(3-fluorophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid
CID 104686189
(2R)-2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-4-hydroxybutanoic acid
CID 107826606
3-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-N-propylpropanamide
CID 60547111
2-methyl-5-[[methyl-[2-(methylamino)ethyl]carbamoyl]amino]pentanoic acid
CID 104686710
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415366
5-[[ethyl(pyridin-4-ylmethyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686367
(2S)-2-hydroxy-4-[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]butanoic acid
CID 107838215
(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 104934154
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686220
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
5-[[2-(3-bromophenyl)acetyl]amino]-2-methylpentanoic acid
CID 113440578
2-methyl-5-[[methyl(pentan-2-yl)carbamoyl]amino]pentanoic acid
CID 104686265

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid?
The IUPAC name of 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid (CID 104686336) is 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid.
What is the SMILES notation for 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid?
The canonical SMILES for 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid is CC(CCCNC(=O)N(C)Cc1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid?
The InChIKey is KGCWEJXSJOTVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O3/c1-11(14(19)20)4-3-9-17-15(21)18(2)10-12-5-7-13(16)8-6-12/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid?
5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid has a molecular weight of 357.25 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-2-methylpentanoic acid is sourced from PubChem (CID 104686336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).