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

C13H17BrN2O3S — CID 104910312

IUPAC(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1ccc(C)c(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-8-3-4-9(7-10(8)14)15-13(19)16-11(12(17)18)5-6-20-2/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyYFHGYABAQMCHPA-LLVKDONJSA-N
MW361.26 g/mol
LogP3.09
Rot. Bonds6

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

(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104910312) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104910312
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)Nc1ccc(C)c(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-8-3-4-9(7-10(8)14)15-13(19)16-11(12(17)18)5-6-20-2/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyYFHGYABAQMCHPA-LLVKDONJSA-N
XLogP3.09
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]pentanoic acid
CID 107566984
2-[(4-bromo-3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 82860101
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
(2S)-2-[[4-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61203719
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148
2-(1,3-benzothiazol-6-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 103995980

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 104910312) is (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)Nc1ccc(C)c(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is YFHGYABAQMCHPA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-8-3-4-9(7-10(8)14)15-13(19)16-11(12(17)18)5-6-20-2/h3-4,7,11H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 361.26 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).