methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate

C14H19FN2O3S — CID 7528800

IUPACmethyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCc1ccccc1F
InChIInChI=1S/C14H19FN2O3S/c1-20-13(18)12(7-8-21-2)17-14(19)16-9-10-5-3-4-6-11(10)15/h3-6,12H,7-9H2,1-2H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyULNBKCBJTNMXII-LBPRGKRZSA-N
MW314.38 g/mol
LogP1.92
Rot. Bonds7

About methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate

methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate (PubChem CID 7528800) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
PubChem CID7528800
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC Namemethyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)NC(=O)NCc1ccccc1F
InChIInChI=1S/C14H19FN2O3S/c1-20-13(18)12(7-8-21-2)17-14(19)16-9-10-5-3-4-6-11(10)15/h3-6,12H,7-9H2,1-2H3,(H2,16,17,19)/t12-/m0/s1
InChIKeyULNBKCBJTNMXII-LBPRGKRZSA-N
XLogP1.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate (CID 7528800) is methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)NC(=O)NCc1ccccc1F.
What is the InChIKey of methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
The InChIKey is ULNBKCBJTNMXII-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-20-13(18)12(7-8-21-2)17-14(19)16-9-10-5-3-4-6-11(10)15/h3-6,12H,7-9H2,1-2H3,(H2,16,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate has a molecular weight of 314.38 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-fluorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 7528800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).