ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate

C28H32N2O3S — CID 121476383

IUPACethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate
SMILESCCOC(=O)CCSCCNC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O3S/c1-2-33-27(32)18-20-34-21-19-29-26(31)22-30-28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,30H,2,18-22H2,1H3,(H,29,31)
InChIKeyKNPSXDKIVCQLOH-UHFFFAOYSA-N
MW476.64 g/mol
LogP4.37
Rot. Bonds13

About ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate

ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate (PubChem CID 121476383) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate
PubChem CID121476383
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Nameethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate
SMILESCCOC(=O)CCSCCNC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H32N2O3S/c1-2-33-27(32)18-20-34-21-19-29-26(31)22-30-28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,30H,2,18-22H2,1H3,(H,29,31)
InChIKeyKNPSXDKIVCQLOH-UHFFFAOYSA-N
XLogP4.37
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(tritylamino)acetate
CID 637611
2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 70006698
ethyl 5-ethyl-4-oxo-5-phenylheptanoate
CID 66323607
ethyl 2-(4-phenylsulfanylbutanoylamino)acetate
CID 14708923
ethyl 3-[(2-methyl-2-phenylpropyl)amino]-3-oxopropanoate
CID 115138677
ethyl 6-[(2-phenylacetyl)amino]hexanoate
CID 46844441
ethyl 3-[[2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 78916962
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
ethyl 3-anilinopropanoate
CID 10910393
ethyl 4-(2-methylsulfanylethylamino)-4-oxobutanoate
CID 60637595
ethyl 4-(3-phenoxypropanoylamino)butanoate
CID 60637552
(2-ethylphenyl)methyl 3-[3-[(2-ethylphenyl)methoxy]-3-oxopropyl]sulfanylpropanoate
CID 154411294

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate?
The IUPAC name of ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate (CID 121476383) is ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate?
The canonical SMILES for ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate is CCOC(=O)CCSCCNC(=O)CNC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate?
The InChIKey is KNPSXDKIVCQLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-2-33-27(32)18-20-34-21-19-29-26(31)22-30-28(23-12-6-3-7-13-23,24-14-8-4-9-15-24)25-16-10-5-11-17-25/h3-17,30H,2,18-22H2,1H3,(H,29,31).
What are the key properties of ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate?
ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate has a molecular weight of 476.64 g/mol, XLogP of 4.37, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[2-(tritylamino)acetyl]amino]ethylsulfanyl]propanoate is sourced from PubChem (CID 121476383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).