ethyl 3-phenoxy-2-(tritylamino)propanoate

C30H29NO3 — CID 22961284

IUPACethyl 3-phenoxy-2-(tritylamino)propanoate
SMILESCCOC(=O)C(COc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO3/c1-2-33-29(32)28(23-34-27-21-13-6-14-22-27)31-30(24-15-7-3-8-16-24,25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28,31H,2,23H2,1H3
InChIKeyYMFLHKRURPRATA-UHFFFAOYSA-N
MW451.57 g/mol
LogP5.58
Rot. Bonds10

About ethyl 3-phenoxy-2-(tritylamino)propanoate

ethyl 3-phenoxy-2-(tritylamino)propanoate (PubChem CID 22961284) has the molecular formula C30H29NO3 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 3-phenoxy-2-(tritylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-phenoxy-2-(tritylamino)propanoate
PubChem CID22961284
Molecular FormulaC30H29NO3
Molecular Weight451.57 g/mol
Exact Mass451.21
IUPAC Nameethyl 3-phenoxy-2-(tritylamino)propanoate
SMILESCCOC(=O)C(COc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO3/c1-2-33-29(32)28(23-34-27-21-13-6-14-22-27)31-30(24-15-7-3-8-16-24,25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28,31H,2,23H2,1H3
InChIKeyYMFLHKRURPRATA-UHFFFAOYSA-N
XLogP5.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.57
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
methyl 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2-(tritylamino)propanoate
CID 66995569
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
methyl (2S)-3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 59050120
methyl 3-[4-[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]phenyl]phenoxy]-2-(tritylamino)propanoate
CID 18614425
ethyl (2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S)-3-methoxy-2-(tritylamino)propanethioyl]amino]propanoate
CID 10769998
(2S)-2-methyl-3-phenoxypropanoic acid
CID 11367349
3-ethoxy-3-oxo-2-[(4-phenylphenoxy)methyl]propanoic acid
CID 20773784
diethyl (2R)-2-[[(2R)-2-(tritylamino)-3-tritylsulfanylpropanoyl]amino]pentanedioate
CID 99653819
methyl 2-(phenoxymethyl)pentanoate
CID 117242093
ethyl (2R)-2-(2-phenylpropan-2-ylamino)propanoate
CID 131738265

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenoxy-2-(tritylamino)propanoate?
The IUPAC name of ethyl 3-phenoxy-2-(tritylamino)propanoate (CID 22961284) is ethyl 3-phenoxy-2-(tritylamino)propanoate.
What is the SMILES notation for ethyl 3-phenoxy-2-(tritylamino)propanoate?
The canonical SMILES for ethyl 3-phenoxy-2-(tritylamino)propanoate is CCOC(=O)C(COc1ccccc1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-phenoxy-2-(tritylamino)propanoate?
The InChIKey is YMFLHKRURPRATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO3/c1-2-33-29(32)28(23-34-27-21-13-6-14-22-27)31-30(24-15-7-3-8-16-24,25-17-9-4-10-18-25)26-19-11-5-12-20-26/h3-22,28,31H,2,23H2,1H3.
What are the key properties of ethyl 3-phenoxy-2-(tritylamino)propanoate?
ethyl 3-phenoxy-2-(tritylamino)propanoate has a molecular weight of 451.57 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenoxy-2-(tritylamino)propanoate is sourced from PubChem (CID 22961284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).