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

C13H17BrN2O4 — CID 103159735

IUPAC4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Nc1cccc(C)c1Br)CC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-8-4-3-5-10(12(8)14)16-13(19)15-7-9(20-2)6-11(17)18/h3-5,9H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGGCSWIMGRPQAES-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.37
Rot. Bonds6

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

4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid (PubChem CID 103159735) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid.

Molecular Properties

Compound Name4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid
PubChem CID103159735
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid
SMILESCOC(CNC(=O)Nc1cccc(C)c1Br)CC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-8-4-3-5-10(12(8)14)16-13(19)15-7-9(20-2)6-11(17)18/h3-5,9H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyGGCSWIMGRPQAES-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

4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
3-methoxy-4-(phenylcarbamoylamino)butanoic acid
CID 103153417
4-[(2,6-dichlorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159557
1-(2-bromo-3-methylphenyl)-3-(2-hydroxyethyl)urea
CID 75509502
4-[(4-bromo-2,5-difluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 107614382
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
4-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158599
3-methoxy-4-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 103158329
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828556
4-[(2-fluoro-5-methoxyphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103159652
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928212
4-[(2-bromobenzoyl)amino]-3-methoxybutanoic acid
CID 103153060

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid?
The IUPAC name of 4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid (CID 103159735) is 4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid.
What is the SMILES notation for 4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid?
The canonical SMILES for 4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid is COC(CNC(=O)Nc1cccc(C)c1Br)CC(=O)O.
What is the InChIKey of 4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid?
The InChIKey is GGCSWIMGRPQAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8-4-3-5-10(12(8)14)16-13(19)15-7-9(20-2)6-11(17)18/h3-5,9H,6-7H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid?
4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-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 4-[(2-bromo-3-methylphenyl)carbamoylamino]-3-methoxybutanoic acid is sourced from PubChem (CID 103159735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).