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

C12H15BrN2O4 — CID 81084105

IUPAC2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-7-5-8(3-4-9(7)13)14-12(18)15-10(6-19-2)11(16)17/h3-5,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOKFOBQWOGZCJJV-UHFFFAOYSA-N
MW331.17 g/mol
LogP1.98
Rot. Bonds5

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

2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid (PubChem CID 81084105) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
PubChem CID81084105
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid
SMILESCOCC(NC(=O)Nc1ccc(Br)c(C)c1)C(=O)O
InChIInChI=1S/C12H15BrN2O4/c1-7-5-8(3-4-9(7)13)14-12(18)15-10(6-19-2)11(16)17/h3-5,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyOKFOBQWOGZCJJV-UHFFFAOYSA-N
XLogP1.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-3-methylphenyl)carbamoylamino]butanoic acid
CID 61182819
(2R)-2-[(4-bromo-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 78976471
2-[(3,4-dichlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81076508
3-methoxy-2-[(4-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 81085695
2-[(4-iodophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81085093
2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81085583
2-[(3-fluorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81077248
2-[(3-ethylphenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81086104
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
1-(4-bromo-3-methylphenyl)-3-(1-phenylethyl)urea
CID 47194369
1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
CID 127586988
2-[(5-bromo-2-chlorophenyl)carbamoylamino]-3-methoxypropanoic acid
CID 81081569

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid (CID 81084105) is 2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid is COCC(NC(=O)Nc1ccc(Br)c(C)c1)C(=O)O.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
The InChIKey is OKFOBQWOGZCJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-7-5-8(3-4-9(7)13)14-12(18)15-10(6-19-2)11(16)17/h3-5,10H,6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid?
2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)carbamoylamino]-3-methoxypropanoic acid is sourced from PubChem (CID 81084105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).