(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid

C7H11Cl2NO3S — CID 98566367

IUPAC(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C(Cl)Cl)C(=O)O
InChIInChI=1S/C7H11Cl2NO3S/c1-14-3-2-4(7(12)13)10-6(11)5(8)9/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-/m1/s1
InChIKeyQKIZWYRQWYLDSJ-SCSAIBSYSA-N
MW260.14 g/mol
LogP1.11
Rot. Bonds6

About (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid

(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid (PubChem CID 98566367) has the molecular formula C7H11Cl2NO3S and a molecular weight of 260.14 g/mol. Its IUPAC name is (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
PubChem CID98566367
Molecular FormulaC7H11Cl2NO3S
Molecular Weight260.14 g/mol
Exact Mass258.98
IUPAC Name(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)C(Cl)Cl)C(=O)O
InChIInChI=1S/C7H11Cl2NO3S/c1-14-3-2-4(7(12)13)10-6(11)5(8)9/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-/m1/s1
InChIKeyQKIZWYRQWYLDSJ-SCSAIBSYSA-N
XLogP1.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.14
LogP ≤ 51.11
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

(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
4-methylsulfanyl-2-(2-propylpentanoylamino)butanoic acid
CID 82984187
(2S)-2-amino-4-methylsulfanylbutanoic acid;2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 88820578
(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 73351643
(2R)-2-[[(2R)-2-[[(2R)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 133109042
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18237590
CID 170843089
CID 170843089
(2R)-2-[[(2S)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570768
(2R)-2-[[(2R)-2-aminopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 107570769

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid (CID 98566367) is (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)C(Cl)Cl)C(=O)O.
What is the InChIKey of (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid?
The InChIKey is QKIZWYRQWYLDSJ-SCSAIBSYSA-N. The full InChI is InChI=1S/C7H11Cl2NO3S/c1-14-3-2-4(7(12)13)10-6(11)5(8)9/h4-5H,2-3H2,1H3,(H,10,11)(H,12,13)/t4-/m1/s1.
What are the key properties of (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid has a molecular weight of 260.14 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 98566367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).