(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

C12H14ClFN2O3S — CID 2011915

IUPAC(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyHETIVEINKLURSJ-JTQLQIEISA-N
MW320.77 g/mol
LogP2.81
Rot. Bonds6

About (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 2011915) has the molecular formula C12H14ClFN2O3S and a molecular weight of 320.77 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID2011915
Molecular FormulaC12H14ClFN2O3S
Molecular Weight320.77 g/mol
Exact Mass320.04
IUPAC Name(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1
InChIKeyHETIVEINKLURSJ-JTQLQIEISA-N
XLogP2.81
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 2011915) is (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)Nc1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is HETIVEINKLURSJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14ClFN2O3S/c1-20-5-4-10(11(17)18)16-12(19)15-7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5H2,1H3,(H,17,18)(H2,15,16,19)/t10-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 320.77 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 2011915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).