3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid

C13H17BrN2O4 — CID 106110636

IUPAC3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1cc(C)c(Br)c(C)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-7-4-9(5-8(2)11(7)14)16-13(19)15-6-10(20-3)12(17)18/h4-5,10H,6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyNQHIIXPFXLHJKS-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.29
Rot. Bonds5

About 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid

3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid (PubChem CID 106110636) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid
PubChem CID106110636
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid
SMILESCOC(CNC(=O)Nc1cc(C)c(Br)c(C)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-7-4-9(5-8(2)11(7)14)16-13(19)15-6-10(20-3)12(17)18/h4-5,10H,6H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyNQHIIXPFXLHJKS-UHFFFAOYSA-N
XLogP2.29
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-3-[(4-methylsulfanylphenyl)carbamoylamino]propanoic acid
CID 114144566
3-[(3-carbamoylphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110662
3-[(4-chloro-3-methoxyphenyl)carbamoylamino]-2-methoxypropanoic acid
CID 106110647
3-[[4-(difluoromethoxy)phenyl]carbamoylamino]-2-methoxypropanoic acid
CID 106109697
1-(4-bromo-3,5-dimethylphenyl)-3-[(3R)-3-hydroxy-4-methoxybutyl]urea
CID 99836310
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2,2-dimethylpropanoic acid
CID 107576363
1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
CID 127586988
3-(1-benzothiophen-5-ylcarbamoylamino)-2-methoxypropanoic acid
CID 106110264
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-hydroxy-2-methylpropanoic acid
CID 107576263
2-methoxy-3-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]propanoic acid
CID 106109616
(2R)-2-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]pentanoic acid
CID 107576251
3-[(4-fluoro-2-iodophenyl)carbamoylamino]-2-methoxypropanoic acid
CID 114144734

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid (CID 106110636) is 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid is COC(CNC(=O)Nc1cc(C)c(Br)c(C)c1)C(=O)O.
What is the InChIKey of 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid?
The InChIKey is NQHIIXPFXLHJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-7-4-9(5-8(2)11(7)14)16-13(19)15-6-10(20-3)12(17)18/h4-5,10H,6H2,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid?
3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-3,5-dimethylphenyl)carbamoylamino]-2-methoxypropanoic acid is sourced from PubChem (CID 106110636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).