O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

C12H22N2O4S — CID 121002948

IUPACO-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCC(=O)NCCOC(=S)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4S/c1-9(15)13-7-8-17-10(19)5-6-14-11(16)18-12(2,3)4/h5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyRUGZRXJCSQDUOE-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.38
Rot. Bonds6

About O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate

O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (PubChem CID 121002948) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.

Molecular Properties

Compound NameO-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
PubChem CID121002948
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC NameO-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate
SMILESCC(=O)NCCOC(=S)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O4S/c1-9(15)13-7-8-17-10(19)5-6-14-11(16)18-12(2,3)4/h5-8H2,1-4H3,(H,13,15)(H,14,16)
InChIKeyRUGZRXJCSQDUOE-UHFFFAOYSA-N
XLogP1.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate 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

tert-butyl N-[2-[2-(2-acetamidoethoxy)ethoxy]ethyl]carbamate
CID 157037033
tert-butyl N-(2-carbamoyloxyethyl)carbamate
CID 83215599
tert-butyl N-(3-hydroxybut-3-enyl)carbamate
CID 45091853
O-(2-acetamidoethyl) 3-oxohexanethioate
CID 135389850
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 89398553
5-O-(2-acetamidoethyl) 1-O-tert-butyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 88935058
tert-butyl N-(acetamidomethyl)carbamate
CID 5325897
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[3-oxo-3-(sulfanylamino)propyl]carbamate
CID 91112979
tert-butyl N-(4-amino-3-oxobutyl)carbamate
CID 96619413
tert-butyl N-(3-acetamidobut-3-enyl)carbamate
CID 139316094
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264

Frequently Asked Questions

What is the IUPAC name of O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The IUPAC name of O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate (CID 121002948) is O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate.
What is the SMILES notation for O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The canonical SMILES for O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is CC(=O)NCCOC(=S)CCNC(=O)OC(C)(C)C.
What is the InChIKey of O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
The InChIKey is RUGZRXJCSQDUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-9(15)13-7-8-17-10(19)5-6-14-11(16)18-12(2,3)4/h5-8H2,1-4H3,(H,13,15)(H,14,16).
What are the key properties of O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate?
O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate has a molecular weight of 290.38 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-acetamidoethyl) 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanethioate is sourced from PubChem (CID 121002948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).