(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate

C12H14BrN2O3S- — CID 7680245

IUPAC(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)Nc1cccc(Br)c1)C(=O)[O-]
InChIInChI=1S/C12H15BrN2O3S/c1-19-6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t10-/m1/s1
InChIKeySDSJJHMDWRUECH-SNVBAGLBSA-M
MW346.23 g/mol
LogP1.44
Rot. Bonds6

About (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate

(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 7680245) has the molecular formula C12H14BrN2O3S- and a molecular weight of 346.23 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID7680245
Molecular FormulaC12H14BrN2O3S-
Molecular Weight346.23 g/mol
Exact Mass344.99
IUPAC Name(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](NC(=O)Nc1cccc(Br)c1)C(=O)[O-]
InChIInChI=1S/C12H15BrN2O3S/c1-19-6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t10-/m1/s1
InChIKeySDSJJHMDWRUECH-SNVBAGLBSA-M
XLogP1.44
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-methylsulfanyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoate
CID 2022284
bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
2-[(3-bromophenyl)carbamoylamino]pentanoic acid
CID 61191177
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
(2S)-2-[(3-bromophenyl)carbamoylamino]pentanedioic acid
CID 61190320
(2S)-2-[(2,5-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoate
CID 2004394
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61408535
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
(2R)-2-[(3-bromophenyl)carbamoylamino]hexanedioic acid
CID 107838137
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 7680245) is (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate is CSCC[C@@H](NC(=O)Nc1cccc(Br)c1)C(=O)[O-].
What is the InChIKey of (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is SDSJJHMDWRUECH-SNVBAGLBSA-M. The full InChI is InChI=1S/C12H15BrN2O3S/c1-19-6-5-10(11(16)17)15-12(18)14-9-4-2-3-8(13)7-9/h2-4,7,10H,5-6H2,1H3,(H,16,17)(H2,14,15,18)/p-1/t10-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
(2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 346.23 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7680245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).