(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid

C7H12BrNO3S — CID 131851039

IUPAC(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CBr)C(=O)O
InChIInChI=1S/C7H12BrNO3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyPXAMDYSTEZFPDK-YFKPBYRVSA-N
MW270.15 g/mol
LogP0.70
Rot. Bonds6

About (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid

(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 131851039) has the molecular formula C7H12BrNO3S and a molecular weight of 270.15 g/mol. Its IUPAC name is (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID131851039
Molecular FormulaC7H12BrNO3S
Molecular Weight270.15 g/mol
Exact Mass268.97
IUPAC Name(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)CBr)C(=O)O
InChIInChI=1S/C7H12BrNO3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
InChIKeyPXAMDYSTEZFPDK-YFKPBYRVSA-N
XLogP0.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.15
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
CID 170846631
CID 170846631
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
CID 170843089
CID 170843089
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-2-[(3-amino-3-methylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 64677575
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
4-methylsulfanyl-2-[(2-nitroacetyl)amino]butanoic acid
CID 108814338
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid (CID 131851039) is (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)CBr)C(=O)O.
What is the InChIKey of (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is PXAMDYSTEZFPDK-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H12BrNO3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 270.15 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromoacetyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 131851039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).