ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate

C17H27N3O4S2 — CID 175791332

IUPACethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)ONCCSC
InChIInChI=1S/C17H27N3O4S2/c1-4-23-16(21)10-12-20(14-15-8-6-5-7-9-15)26-19(2)17(22)24-18-11-13-25-3/h5-9,18H,4,10-14H2,1-3H3
InChIKeyYDWSWMFDULEERF-UHFFFAOYSA-N
MW401.55 g/mol
LogP2.94
Rot. Bonds12

About ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate

ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate (PubChem CID 175791332) has the molecular formula C17H27N3O4S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate
PubChem CID175791332
Molecular FormulaC17H27N3O4S2
Molecular Weight401.55 g/mol
Exact Mass401.14
IUPAC Nameethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate
SMILESCCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)ONCCSC
InChIInChI=1S/C17H27N3O4S2/c1-4-23-16(21)10-12-20(14-15-8-6-5-7-9-15)26-19(2)17(22)24-18-11-13-25-3/h5-9,18H,4,10-14H2,1-3H3
InChIKeyYDWSWMFDULEERF-UHFFFAOYSA-N
XLogP2.94
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]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 3-[benzyl-[[benzyl-(3-ethoxy-3-oxopropyl)amino]disulfanyl]amino]propanoate
CID 13421161
ethyl 3-[acetyl(benzyl)amino]propanoate
CID 14922098
ethyl 6-(phenylmethoxyamino)hexanoate
CID 64974453
ethyl 4-[[2-[benzyl(methyl)amino]-2-oxoethyl]amino]butanoate
CID 60671815
ethyl 7-[benzyl(chloro)amino]heptanoate
CID 89017228
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
ethyl 3-[benzyl-[2-(2-methylphenyl)acetyl]amino]propanoate
CID 43910778
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492
ethyl 3-[4-[methyl(2-phenylethyl)amino]phenyl]propanoate
CID 59859894
ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate
CID 54546689
ethyl 3-[phenylmethoxycarbonyl(prop-2-enyl)amino]propanoate
CID 89387456

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate?
The IUPAC name of ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate (CID 175791332) is ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate.
What is the SMILES notation for ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate?
The canonical SMILES for ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate is CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)ONCCSC.
What is the InChIKey of ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate?
The InChIKey is YDWSWMFDULEERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O4S2/c1-4-23-16(21)10-12-20(14-15-8-6-5-7-9-15)26-19(2)17(22)24-18-11-13-25-3/h5-9,18H,4,10-14H2,1-3H3.
What are the key properties of ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate?
ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate has a molecular weight of 401.55 g/mol, XLogP of 2.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[benzyl-[methyl-(2-methylsulfanylethylamino)oxycarbonylamino]sulfanylamino]propanoate is sourced from PubChem (CID 175791332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).