methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate

C13H16ClFN2O3S — CID 4028416

IUPACmethyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3S/c1-20-12(18)11(5-6-21-2)17-13(19)16-8-3-4-10(15)9(14)7-8/h3-4,7,11H,5-6H2,1-2H3,(H2,16,17,19)
InChIKeyGQNBLJCDGGQUPW-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.90
Rot. Bonds6

About methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate

methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 4028416) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
PubChem CID4028416
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Namemethyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H16ClFN2O3S/c1-20-12(18)11(5-6-21-2)17-13(19)16-8-3-4-10(15)9(14)7-8/h3-4,7,11H,5-6H2,1-2H3,(H2,16,17,19)
InChIKeyGQNBLJCDGGQUPW-UHFFFAOYSA-N
XLogP2.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate (CID 4028416) is methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is GQNBLJCDGGQUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-20-12(18)11(5-6-21-2)17-13(19)16-8-3-4-10(15)9(14)7-8/h3-4,7,11H,5-6H2,1-2H3,(H2,16,17,19).
What are the key properties of methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate?
methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 334.80 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 4028416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).