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

C11H13BrN2O4 — CID 66167165

IUPAC3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCc1ccc(NC(=O)NCC(O)C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN2O4/c1-6-2-3-7(4-8(6)12)14-11(18)13-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyZSWDBWVBKAXXMT-UHFFFAOYSA-N
MW317.14 g/mol
LogP1.32
Rot. Bonds4

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

3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid (PubChem CID 66167165) has the molecular formula C11H13BrN2O4 and a molecular weight of 317.14 g/mol. Its IUPAC name is 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
PubChem CID66167165
Molecular FormulaC11H13BrN2O4
Molecular Weight317.14 g/mol
Exact Mass316.01
IUPAC Name3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
SMILESCc1ccc(NC(=O)NCC(O)C(=O)O)cc1Br
InChIInChI=1S/C11H13BrN2O4/c1-6-2-3-7(4-8(6)12)14-11(18)13-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyZSWDBWVBKAXXMT-UHFFFAOYSA-N
XLogP1.32
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[(3-bromo-4-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 65226761
(2S)-3-[(4-bromophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107838136
2-hydroxy-3-[(3-methyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 66165114
(2S)-3-[(2-bromo-5-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107840754
3-[(3,4-dimethoxyphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66167135
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
3-[(4-acetylphenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 66166879
(2S)-2-hydroxy-3-[(6-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107840624
2-hydroxy-3-[(5-methyl-3-pyridinyl)carbamoylamino]propanoic acid
CID 107586007
3-[(3-bromo-4-fluorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 104780150
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
2-[2-[(3-bromo-4-methylphenyl)carbamoylamino]ethoxy]acetic acid
CID 79463852

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid (CID 66167165) is 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid is Cc1ccc(NC(=O)NCC(O)C(=O)O)cc1Br.
What is the InChIKey of 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
The InChIKey is ZSWDBWVBKAXXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4/c1-6-2-3-7(4-8(6)12)14-11(18)13-5-9(15)10(16)17/h2-4,9,15H,5H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid?
3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid has a molecular weight of 317.14 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methylphenyl)carbamoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 66167165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).