methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H19FN2O4S — CID 138972968

IUPACmethyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSc1ccnc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19FN2O4S/c1-14(2,3)21-13(19)17-10(12(18)20-4)8-22-9-5-6-16-11(15)7-9/h5-7,10H,8H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyLKEZZGRHKYZAFY-JTQLQIEISA-N
MW330.38 g/mol
LogP2.38
Rot. Bonds5

About methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 138972968) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID138972968
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Namemethyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSc1ccnc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H19FN2O4S/c1-14(2,3)21-13(19)17-10(12(18)20-4)8-22-9-5-6-16-11(15)7-9/h5-7,10H,8H2,1-4H3,(H,17,19)/t10-/m0/s1
InChIKeyLKEZZGRHKYZAFY-JTQLQIEISA-N
XLogP2.38
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 138972968) is methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSc1ccnc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is LKEZZGRHKYZAFY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-14(2,3)21-13(19)17-10(12(18)20-4)8-22-9-5-6-16-11(15)7-9/h5-7,10H,8H2,1-4H3,(H,17,19)/t10-/m0/s1.
What are the key properties of methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 330.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(2-fluoro-4-pyridinyl)sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 138972968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).