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

C15H20FNO4S — CID 132522483

IUPACmethyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-22-11-7-5-10(16)6-8-11/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyAUUHPHLVAZZCMG-LBPRGKRZSA-N
MW329.39 g/mol
LogP2.98
Rot. Bonds5

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

methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 132522483) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID132522483
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Namemethyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSc1ccc(F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H20FNO4S/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-22-11-7-5-10(16)6-8-11/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1
InChIKeyAUUHPHLVAZZCMG-LBPRGKRZSA-N
XLogP2.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-(benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoate
CID 2765837
Ethyl 2-[3-(4-fluorophenyl)sulfanylpropanoylamino]propanoate
CID 47069933
3-(4-fluorophenyl)sulfanyl-N-(1-methoxypropan-2-yl)propanamide
CID 51072682
(R)-2-Acetamido-3-((4-fluorophenyl)thio)propanoic acid
CID 40427205
Boc-Ala-Cys(Ph(4-CF3))-OMe
CID 146165370
Boc-Leu-Cys(Ph(4-F))-OMe
CID 146165372
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[1-[4-(trifluoromethyl)phenyl]ethenylsulfanyl]propanoate
CID 176422584
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfanylpropanoate
CID 176422585
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(Z)-2-[4-(trifluoromethyl)phenyl]ethenyl]sulfanylpropanoate
CID 176422586
methyl (2R)-2-acetamido-3-(4-fluorophenyl)sulfanylpropanoate
CID 178346446
(S)-S-phenyl 2-(tert-butoxycarbonylamino)propanethioate
CID 86659320
tert-butyl (R)-(4-oxo-1-(phenylthio)butan-2-yl)carbamate
CID 125496399

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 132522483) is methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSc1ccc(F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is AUUHPHLVAZZCMG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-15(2,3)21-14(19)17-12(13(18)20-4)9-22-11-7-5-10(16)6-8-11/h5-8,12H,9H2,1-4H3,(H,17,19)/t12-/m0/s1.
What are the key properties of methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 329.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(4-fluorophenyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 132522483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).