(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H14Br2N2O3S — CID 104910045

IUPAC(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H14Br2N2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyYYDMZJKWLPFEKW-SNVBAGLBSA-N
MW426.13 g/mol
LogP3.54
Rot. Bonds6

About (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910045) has the molecular formula C12H14Br2N2O3S and a molecular weight of 426.13 g/mol. Its IUPAC name is (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910045
Molecular FormulaC12H14Br2N2O3S
Molecular Weight426.13 g/mol
Exact Mass423.91
IUPAC Name(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1ccc(Br)cc1Br)C(=O)O
InChIInChI=1S/C12H14Br2N2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1
InChIKeyYYDMZJKWLPFEKW-SNVBAGLBSA-N
XLogP3.54
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.13
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-[(3-bromo-2-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107627451
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
(2R)-2-[[2-(2,4-dibromophenoxy)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 104906411
2-[(2-chloro-4-iodophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 107605894
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
(2S)-2-[(2,5-dibromophenyl)carbamoylamino]pentanoic acid
CID 107566463
(2S)-2-[(2-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107565893
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
(2R)-2-[(4-fluoro-2-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910096

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910045) is (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)Nc1ccc(Br)cc1Br)C(=O)O.
What is the InChIKey of (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is YYDMZJKWLPFEKW-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14Br2N2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-9-3-2-7(13)6-8(9)14/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 426.13 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).