S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate

C15H20N2O4S — CID 13336145

IUPACS-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4S/c1-12(18)22-10-9-16-14(19)7-8-17-15(20)21-11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,16,19)(H,17,20)
InChIKeySNNPQFKMSJZDES-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.70
Rot. Bonds8

About S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate

S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate (PubChem CID 13336145) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate
PubChem CID13336145
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC NameS-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate
SMILESCC(=O)SCCNC(=O)CCNC(=O)OCc1ccccc1
InChIInChI=1S/C15H20N2O4S/c1-12(18)22-10-9-16-14(19)7-8-17-15(20)21-11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,16,19)(H,17,20)
InChIKeySNNPQFKMSJZDES-UHFFFAOYSA-N
XLogP1.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate 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

benzyl N-[2-(butanoylamino)ethyl]carbamate
CID 130774623
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651
4-oxo-4-[5-(phenylmethoxycarbonylamino)pentylamino]butanoic acid
CID 129041037
ethyl 3-oxo-5-(phenylmethoxycarbonylamino)pentanoate
CID 15195445
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[2-(trifluoromethylsulfanyl)ethyl]carbamate
CID 75530523
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
methyl 3-[[2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanoate
CID 118927964
benzyl N-[3-oxo-3-(4-phenylanilino)propyl]carbamate
CID 126005165
benzyl N-[2-[4-(hydroxymethyl)phenyl]sulfanylethyl]carbamate
CID 70252349
S-[3-methyl-3-(phenylmethoxycarbonylamino)butyl] ethanethioate
CID 86665510
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919

Frequently Asked Questions

What is the IUPAC name of S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate?
The IUPAC name of S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate (CID 13336145) is S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate.
What is the SMILES notation for S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate?
The canonical SMILES for S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate is CC(=O)SCCNC(=O)CCNC(=O)OCc1ccccc1.
What is the InChIKey of S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate?
The InChIKey is SNNPQFKMSJZDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-12(18)22-10-9-16-14(19)7-8-17-15(20)21-11-13-5-3-2-4-6-13/h2-6H,7-11H2,1H3,(H,16,19)(H,17,20).
What are the key properties of S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate?
S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate has a molecular weight of 324.40 g/mol, XLogP of 1.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethyl] ethanethioate is sourced from PubChem (CID 13336145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).