(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C13H17BrN2O3S — CID 29030929

IUPAC(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-20-6-5-11(12(17)18)16-13(19)15-8-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyORAKWBQCFXJHDU-LLVKDONJSA-N
MW361.26 g/mol
LogP2.45
Rot. Bonds7

About (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 29030929) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID29030929
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrN2O3S/c1-20-6-5-11(12(17)18)16-13(19)15-8-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1
InChIKeyORAKWBQCFXJHDU-LLVKDONJSA-N
XLogP2.45
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 80756236
2-[(3-bromo-4-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 43106288
2-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108906877
2-[2-(3-methylphenyl)ethylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 62313413
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535
2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106861975
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
5-[(3-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 82848910
(2S)-2-[(3-methylphenyl)methylcarbamoylamino]pentanoic acid
CID 30121245
2-[(5-bromo-2-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61201521
2-[[2-(3-methylphenyl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 62389198
4-methylsulfanyl-2-(1-phenylpropan-2-ylcarbamoylamino)butanoic acid
CID 63010780

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 29030929) is (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is ORAKWBQCFXJHDU-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-20-6-5-11(12(17)18)16-13(19)15-8-9-3-2-4-10(14)7-9/h2-4,7,11H,5-6,8H2,1H3,(H,17,18)(H2,15,16,19)/t11-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 361.26 g/mol, XLogP of 2.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 29030929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).