2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C13H16ClFN2O3S — CID 60707503

IUPAC2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClFN2O3S/c1-21-6-5-11(12(18)19)17-13(20)16-7-8-9(14)3-2-4-10(8)15/h2-4,11H,5-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLOTCENXDROOMKV-UHFFFAOYSA-N
MW334.80 g/mol
LogP2.48
Rot. Bonds7

About 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 60707503) has the molecular formula C13H16ClFN2O3S and a molecular weight of 334.80 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID60707503
Molecular FormulaC13H16ClFN2O3S
Molecular Weight334.80 g/mol
Exact Mass334.06
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCc1c(F)cccc1Cl)C(=O)O
InChIInChI=1S/C13H16ClFN2O3S/c1-21-6-5-11(12(18)19)17-13(20)16-7-8-9(14)3-2-4-10(8)15/h2-4,11H,5-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyLOTCENXDROOMKV-UHFFFAOYSA-N
XLogP2.48
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 60707503) is 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCc1c(F)cccc1Cl)C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LOTCENXDROOMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3S/c1-21-6-5-11(12(18)19)17-13(20)16-7-8-9(14)3-2-4-10(8)15/h2-4,11H,5-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 334.80 g/mol, XLogP of 2.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 60707503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).