2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid

C13H17BrN2O4 — CID 107627351

IUPAC2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-8-9(14)4-3-5-10(8)15-13(19)16-11(12(17)18)6-7-20-2/h3-5,11H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOBGFZNAQHAGKHN-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.37
Rot. Bonds6

About 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid

2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid (PubChem CID 107627351) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
PubChem CID107627351
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)Nc1cccc(Br)c1C)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-8-9(14)4-3-5-10(8)15-13(19)16-11(12(17)18)6-7-20-2/h3-5,11H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyOBGFZNAQHAGKHN-UHFFFAOYSA-N
XLogP2.37
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
2-[(2,3-dimethylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81086394
2-[(2-ethylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480074
2-[(2,3-dichlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480081
2-[(3-chloro-2-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085087
2-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62480249
2-[(3-bromo-2-methylbenzoyl)amino]-3-methoxypropanoic acid
CID 81077282
(2S)-2-[(2-bromophenyl)carbamoylamino]pentanoic acid
CID 107566056
2-[(5-chloro-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid
CID 62479537
5-[(3-bromo-2-methylphenyl)carbamoylamino]hexanoic acid
CID 107627437
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methoxy-4-oxobutanoic acid
CID 63307321
2-[(4-bromo-2-methylphenyl)carbamoylamino]-5-methoxypentanoic acid
CID 81084242

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid?
The IUPAC name of 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid (CID 107627351) is 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid is COCCC(NC(=O)Nc1cccc(Br)c1C)C(=O)O.
What is the InChIKey of 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid?
The InChIKey is OBGFZNAQHAGKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8-9(14)4-3-5-10(8)15-13(19)16-11(12(17)18)6-7-20-2/h3-5,11H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid?
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methoxybutanoic acid is sourced from PubChem (CID 107627351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).