O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate

C21H31NO4S2 — CID 134875050

IUPACO-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(C)C(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4S2/c1-7-25-20(27)28-17(14-22(6)19(24)26-21(3,4)5)13-15(2)18(23)16-11-9-8-10-12-16/h8-12,15,17H,7,13-14H2,1-6H3
InChIKeyNBZUALLNRSOZKL-UHFFFAOYSA-N
MW425.62 g/mol
LogP5.19
Rot. Bonds8

About O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate

O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate (PubChem CID 134875050) has the molecular formula C21H31NO4S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
PubChem CID134875050
Molecular FormulaC21H31NO4S2
Molecular Weight425.62 g/mol
Exact Mass425.17
IUPAC NameO-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(CC(C)C(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H31NO4S2/c1-7-25-20(27)28-17(14-22(6)19(24)26-21(3,4)5)13-15(2)18(23)16-11-9-8-10-12-16/h8-12,15,17H,7,13-14H2,1-6H3
InChIKeyNBZUALLNRSOZKL-UHFFFAOYSA-N
XLogP5.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.62
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 11133388
O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 134874843
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
(S)-3-benzoylthio-N-(tertbutoxycarbonyl)pyrrolidine
CID 54255265
5-(2-Methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid
CID 57135508
5-(4-Oxo-4-phenylbutanethioyl)-1,3-thiazolidine-3-carboxylic acid
CID 57184581
5-(3-Oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid
CID 57324719

Frequently Asked Questions

What is the IUPAC name of O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate (CID 134875050) is O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(CC(C)C(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The InChIKey is NBZUALLNRSOZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4S2/c1-7-25-20(27)28-17(14-22(6)19(24)26-21(3,4)5)13-15(2)18(23)16-11-9-8-10-12-16/h8-12,15,17H,7,13-14H2,1-6H3.
What are the key properties of O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate has a molecular weight of 425.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [4-methyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 134875050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).