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

C12H15BrN2O4 — CID 107828556

IUPAC(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCc1cccc(NC(=O)N[C@H](CCO)C(=O)O)c1Br
InChIInChI=1S/C12H15BrN2O4/c1-7-3-2-4-8(10(7)13)14-12(19)15-9(5-6-16)11(17)18/h2-4,9,16H,5-6H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m1/s1
InChIKeyZLOAKKSHRKXBSV-SECBINFHSA-N
MW331.17 g/mol
LogP1.71
Rot. Bonds5

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

(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid (PubChem CID 107828556) has the molecular formula C12H15BrN2O4 and a molecular weight of 331.17 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
PubChem CID107828556
Molecular FormulaC12H15BrN2O4
Molecular Weight331.17 g/mol
Exact Mass330.02
IUPAC Name(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
SMILESCc1cccc(NC(=O)N[C@H](CCO)C(=O)O)c1Br
InChIInChI=1S/C12H15BrN2O4/c1-7-3-2-4-8(10(7)13)14-12(19)15-9(5-6-16)11(17)18/h2-4,9,16H,5-6H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m1/s1
InChIKeyZLOAKKSHRKXBSV-SECBINFHSA-N
XLogP1.71
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.17
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-3-chlorophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 103480767
(2R)-4-amino-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 107828557
(2S)-2-[(5-bromo-2-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005442
(2S)-4-hydroxy-2-(naphthalen-1-ylcarbamoylamino)butanoic acid
CID 107823831
(2R)-2-[(2-fluoro-6-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829274
(2R)-4-hydroxy-2-[(2-methyl-3-pyridinyl)carbamoylamino]butanoic acid
CID 114005731
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928212
(2S)-4-hydroxy-2-[(2-methyl-6-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 107825731
(2S)-2-[(2-fluoro-3-methylphenyl)carbamoylamino]pentanoic acid
CID 114254327
1-(2-bromo-3-methylphenyl)-3-(2-hydroxyethyl)urea
CID 75509502
(2R)-2-[(2-bromo-5-chloro-4-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 107828915

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid (CID 107828556) is (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid is Cc1cccc(NC(=O)N[C@H](CCO)C(=O)O)c1Br.
What is the InChIKey of (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
The InChIKey is ZLOAKKSHRKXBSV-SECBINFHSA-N. The full InChI is InChI=1S/C12H15BrN2O4/c1-7-3-2-4-8(10(7)13)14-12(19)15-9(5-6-16)11(17)18/h2-4,9,16H,5-6H2,1H3,(H,17,18)(H2,14,15,19)/t9-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid?
(2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid has a molecular weight of 331.17 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-3-methylphenyl)carbamoylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 107828556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).