O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate

C20H29NO4S2 — CID 11133388

IUPACO-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4S2/c1-6-24-19(26)27-16(14-21(5)18(23)25-20(2,3)4)12-13-17(22)15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3
InChIKeyYPJMYSRSSRWLOJ-UHFFFAOYSA-N
MW411.59 g/mol
LogP4.94
Rot. Bonds8

About O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate

O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate (PubChem CID 11133388) has the molecular formula C20H29NO4S2 and a molecular weight of 411.59 g/mol. Its IUPAC name is O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
PubChem CID11133388
Molecular FormulaC20H29NO4S2
Molecular Weight411.59 g/mol
Exact Mass411.15
IUPAC NameO-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CCC(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C20H29NO4S2/c1-6-24-19(26)27-16(14-21(5)18(23)25-20(2,3)4)12-13-17(22)15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3
InChIKeyYPJMYSRSSRWLOJ-UHFFFAOYSA-N
XLogP4.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate with MolForge

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Related Compounds

tert-butyl (3S,4R)-3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate
CID 138697132
tert-butyl (3R,4S)-3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate
CID 138697134
Tert-butyl 3-benzoylsulfanyl-4-fluoropyrrolidine-1-carboxylate
CID 138697135
O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 134874843
O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 134875050
O-ethyl [2-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 134877596
O-ethyl [1-[(4-fluorobenzoyl)-methoxycarbonylamino]-5-oxohexan-2-yl]sulfanylmethanethioate
CID 10971745
O-ethyl [1-[(4-fluorobenzoyl)-methylamino]-5-oxohexan-2-yl]sulfanylmethanethioate
CID 15466739
O-ethyl [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate
CID 15863565
Tert-butyl 4-[[3-(4-fluorophenyl)-3-oxopropyl]sulfanylmethyl]piperidine-1-carboxylate
CID 167857137
Tert-butyl 3-benzoylsulfanylpyrrolidine-1-carboxylate
CID 13591086
Tert-butyl 2-[(3-methylsulfanylcarbonylphenyl)methyl]pyrrolidine-1-carboxylate
CID 23512367

Frequently Asked Questions

What is the IUPAC name of O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate (CID 11133388) is O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CCC(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The InChIKey is YPJMYSRSSRWLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4S2/c1-6-24-19(26)27-16(14-21(5)18(23)25-20(2,3)4)12-13-17(22)15-10-8-7-9-11-15/h7-11,16H,6,12-14H2,1-5H3.
What are the key properties of O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate has a molecular weight of 411.59 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 11133388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).