trityl 3-aminosulfanylpropanoate

C22H21NO2S — CID 174465881

IUPACtrityl 3-aminosulfanylpropanoate
SMILESNSCCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO2S/c23-26-17-16-21(24)25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17,23H2
InChIKeyBMQZFVKDGYWXDZ-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.52
Rot. Bonds7

About trityl 3-aminosulfanylpropanoate

trityl 3-aminosulfanylpropanoate (PubChem CID 174465881) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is trityl 3-aminosulfanylpropanoate.

Molecular Properties

Compound Nametrityl 3-aminosulfanylpropanoate
PubChem CID174465881
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC Nametrityl 3-aminosulfanylpropanoate
SMILESNSCCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21NO2S/c23-26-17-16-21(24)25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17,23H2
InChIKeyBMQZFVKDGYWXDZ-UHFFFAOYSA-N
XLogP4.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze trityl 3-aminosulfanylpropanoate 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

trityl 3-hydroxypropanoate
CID 139650965
trityl hexadecanoate
CID 142645574
2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 70006698
ditrityl 2-chloropropanedioate
CID 139617895
1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)
CID 159383761
ditrityl but-2-enedioate
CID 54115376
trityl cyclopropanecarboxylate
CID 75455178
[(2-chlorophenyl)-diphenylmethyl] 2-cyanoacetate
CID 57465007
4-[methoxy(diphenyl)methyl]benzohydrazide
CID 70009539
tert-butyl 3-[2-(1,3-dioxoisoindol-2-yl)-3-trityloxypropyl]sulfanylpropanoate
CID 11801840
methyl 3-aminosulfanylpropanoate;hydrochloride
CID 174517210
acetic acid;trityl 2-methylprop-2-enoate
CID 174941434

Frequently Asked Questions

What is the IUPAC name of trityl 3-aminosulfanylpropanoate?
The IUPAC name of trityl 3-aminosulfanylpropanoate (CID 174465881) is trityl 3-aminosulfanylpropanoate.
What is the SMILES notation for trityl 3-aminosulfanylpropanoate?
The canonical SMILES for trityl 3-aminosulfanylpropanoate is NSCCC(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trityl 3-aminosulfanylpropanoate?
The InChIKey is BMQZFVKDGYWXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S/c23-26-17-16-21(24)25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17,23H2.
What are the key properties of trityl 3-aminosulfanylpropanoate?
trityl 3-aminosulfanylpropanoate has a molecular weight of 363.48 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trityl 3-aminosulfanylpropanoate is sourced from PubChem (CID 174465881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).