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

C22H33NO4S2 — CID 134874843

IUPACO-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(C)(CC(C)C(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO4S2/c1-8-26-20(28)29-22(6,15-23(7)19(25)27-21(3,4)5)14-16(2)18(24)17-12-10-9-11-13-17/h9-13,16H,8,14-15H2,1-7H3
InChIKeyFLGWZPCKBBEJHQ-UHFFFAOYSA-N
MW439.64 g/mol
LogP5.58
Rot. Bonds8

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

O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate (PubChem CID 134874843) has the molecular formula C22H33NO4S2 and a molecular weight of 439.64 g/mol. Its IUPAC name is O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
PubChem CID134874843
Molecular FormulaC22H33NO4S2
Molecular Weight439.64 g/mol
Exact Mass439.19
IUPAC NameO-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)SC(C)(CC(C)C(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33NO4S2/c1-8-26-20(28)29-22(6,15-23(7)19(25)27-21(3,4)5)14-16(2)18(24)17-12-10-9-11-13-17/h9-13,16H,8,14-15H2,1-7H3
InChIKeyFLGWZPCKBBEJHQ-UHFFFAOYSA-N
XLogP5.58
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 55.58
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

Tert-butyl 3-benzoylpiperidine-1-carboxylate
CID 57449677
O-ethyl [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate
CID 11133388
tert-butyl 4-[(2S)-1,4-dioxo-4-phenylbutan-2-yl]piperidine-1-carboxylate
CID 16724351
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 [5-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentan-2-yl]sulfanylmethanethioate
CID 15863565
Ethyl 4-[2-(3-methylphenyl)-2-oxoethyl]-1-piperidinecarboxylate
CID 20288050
5-(2-Methyl-3-oxo-3-phenylpropanethioyl)-1,3-thiazolidine-3-carboxylic acid
CID 57135508
tert-Butyl (3R)-3-benzoylpiperidine-1-carboxylate
CID 59382841
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-(4-oxo-4-phenylbutyl)carbamate
CID 68507541
(S)-3-benzoyl-piperidine-1-carboxylic acid tert-butyl ester
CID 68596405
Tert-butyl 4-[1-(2-methylsulfanylphenyl)-1-oxobutan-2-yl]piperidine-1-carboxylate
CID 69563941

Frequently Asked Questions

What is the IUPAC name of O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate (CID 134874843) is O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate is CCOC(=S)SC(C)(CC(C)C(=O)c1ccccc1)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
The InChIKey is FLGWZPCKBBEJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO4S2/c1-8-26-20(28)29-22(6,15-23(7)19(25)27-21(3,4)5)14-16(2)18(24)17-12-10-9-11-13-17/h9-13,16H,8,14-15H2,1-7H3.
What are the key properties of O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate?
O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate has a molecular weight of 439.64 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [2,4-dimethyl-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylpentan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 134874843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).