methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C12H16F7NO4S — CID 132515376

IUPACmethyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H16F7NO4S/c1-9(2,3)24-8(22)20-6(7(21)23-4)5-25-12(18,19)10(13,14)11(15,16)17/h6H,5H2,1-4H3,(H,20,22)/t6-/m0/s1
InChIKeyGBYNGOOEVSKSSK-LURJTMIESA-N
MW403.32 g/mol
LogP3.58
Rot. Bonds6

About methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 132515376) has the molecular formula C12H16F7NO4S and a molecular weight of 403.32 g/mol. Its IUPAC name is methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID132515376
Molecular FormulaC12H16F7NO4S
Molecular Weight403.32 g/mol
Exact Mass403.07
IUPAC Namemethyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)[C@H](CSC(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H16F7NO4S/c1-9(2,3)24-8(22)20-6(7(21)23-4)5-25-12(18,19)10(13,14)11(15,16)17/h6H,5H2,1-4H3,(H,20,22)/t6-/m0/s1
InChIKeyGBYNGOOEVSKSSK-LURJTMIESA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-[(tert-butoxycarbonyl)amino]-3-[(2-ethoxy-2-oxoethyl)sulfanyl]propanoate
CID 2765842
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(ethylsulfanyl)propanoic acid
CID 7018740
(2R)-2-(((tert-butoxy)carbonyl)amino)-3-((trifluoromethyl)sulfanyl)propanoic acid
CID 121604334
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoic acid
CID 1633439
methyl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(methylsulfanyl)propanoate
CID 11054039
Lithium(1+) 2-(((tert-butoxy)carbonyl)amino)-3-((2-(dimethylamino)ethyl)sulfanyl)propanoate
CID 146155631
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(trifluoromethylsulfanyl)butanoic Acid
CID 4871763
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethylsulfanyl)propanoate
CID 20788864
N,N'-bis(trifluoroacetyl)-l-lanthionine dimethyl ester
CID 102118442
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfanyl)propanoate
CID 132515377
methyl (2R)-3-(2-ethoxy-1,1-difluoro-2-oxoethyl)sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 132515378
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentylsulfanyl)propanoate
CID 132515379

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 132515376) is methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](CSC(F)(F)C(F)(F)C(F)(F)F)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is GBYNGOOEVSKSSK-LURJTMIESA-N. The full InChI is InChI=1S/C12H16F7NO4S/c1-9(2,3)24-8(22)20-6(7(21)23-4)5-25-12(18,19)10(13,14)11(15,16)17/h6H,5H2,1-4H3,(H,20,22)/t6-/m0/s1.
What are the key properties of methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 403.32 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 132515376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).