2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid

C14H19BrN2O4 — CID 81084242

IUPAC2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)Nc1ccc(Br)cc1C)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-9-8-10(15)5-6-11(9)16-14(20)17-12(13(18)19)4-3-7-21-2/h5-6,8,12H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyBTRWMUYVORBPES-UHFFFAOYSA-N
MW359.22 g/mol
LogP2.76
Rot. Bonds7

About 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid

2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid (PubChem CID 81084242) has the molecular formula C14H19BrN2O4 and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
PubChem CID81084242
Molecular FormulaC14H19BrN2O4
Molecular Weight359.22 g/mol
Exact Mass358.05
IUPAC Name2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
SMILESCOCCCC(NC(=O)Nc1ccc(Br)cc1C)C(=O)O
InChIInChI=1S/C14H19BrN2O4/c1-9-8-10(15)5-6-11(9)16-14(20)17-12(13(18)19)4-3-7-21-2/h5-6,8,12H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyBTRWMUYVORBPES-UHFFFAOYSA-N
XLogP2.76
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81086394
2-[(5-chloro-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084041
(2R)-4-amino-2-[(4-bromo-2-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107825654
(2S)-2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 71569333
5-methoxy-2-[(4-methyl-3-pyridinyl)carbamoylamino]pentanoic acid
CID 81082252
2-[(5-chloro-2-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084402
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
2-[(2-chloro-5-fluorophenyl)carbamoylamino]-5-methoxypentanoic acid
CID 107529838
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62479537

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid (CID 81084242) is 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid is COCCCC(NC(=O)Nc1ccc(Br)cc1C)C(=O)O.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid?
The InChIKey is BTRWMUYVORBPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O4/c1-9-8-10(15)5-6-11(9)16-14(20)17-12(13(18)19)4-3-7-21-2/h5-6,8,12H,3-4,7H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid?
2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid has a molecular weight of 359.22 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid is sourced from PubChem (CID 81084242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).