methyl (2S)-3-octoxy-2-(tritylamino)propanoate

C31H39NO3 — CID 10863686

IUPACmethyl (2S)-3-octoxy-2-(tritylamino)propanoate
SMILESCCCCCCCCOC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C31H39NO3/c1-3-4-5-6-7-17-24-35-25-29(30(33)34-2)32-31(26-18-11-8-12-19-26,27-20-13-9-14-21-27)28-22-15-10-16-23-28/h8-16,18-23,29,32H,3-7,17,24-25H2,1-2H3/t29-/m0/s1
InChIKeyHQMMZOIVBQRCDU-LJAQVGFWSA-N
MW473.66 g/mol
LogP6.49
Rot. Bonds15

About methyl (2S)-3-octoxy-2-(tritylamino)propanoate

methyl (2S)-3-octoxy-2-(tritylamino)propanoate (PubChem CID 10863686) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is methyl (2S)-3-octoxy-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-octoxy-2-(tritylamino)propanoate
PubChem CID10863686
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Namemethyl (2S)-3-octoxy-2-(tritylamino)propanoate
SMILESCCCCCCCCOC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C31H39NO3/c1-3-4-5-6-7-17-24-35-25-29(30(33)34-2)32-31(26-18-11-8-12-19-26,27-20-13-9-14-21-27)28-22-15-10-16-23-28/h8-16,18-23,29,32H,3-7,17,24-25H2,1-2H3/t29-/m0/s1
InChIKeyHQMMZOIVBQRCDU-LJAQVGFWSA-N
XLogP6.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1-octadecoxy-3-trityloxypropan-2-yl) carbonate
CID 70521222
methyl (2S)-3-[[2-(methoxymethoxy)phenyl]methoxy]-2-(tritylamino)propanoate
CID 67998750
ethyl 3-phenoxy-2-(tritylamino)propanoate
CID 22961284
methyl (2S)-3-(3-hexyl-1-tritylimidazol-1-ium-4-yl)-2-(tritylamino)propanoate
CID 102013620
carbamic acid;1-octadecoxy-3-trityloxypropan-2-ol
CID 71409528
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
2-(tritylamino)pentanoic acid
CID 70010724
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
(2R)-1-octoxy-3-trityloxypropan-2-ol
CID 67230477
1-tetradecoxy-3-trityloxypropan-2-ol
CID 12896847

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-octoxy-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-octoxy-2-(tritylamino)propanoate (CID 10863686) is methyl (2S)-3-octoxy-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-octoxy-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-octoxy-2-(tritylamino)propanoate is CCCCCCCCOC[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-octoxy-2-(tritylamino)propanoate?
The InChIKey is HQMMZOIVBQRCDU-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H39NO3/c1-3-4-5-6-7-17-24-35-25-29(30(33)34-2)32-31(26-18-11-8-12-19-26,27-20-13-9-14-21-27)28-22-15-10-16-23-28/h8-16,18-23,29,32H,3-7,17,24-25H2,1-2H3/t29-/m0/s1.
What are the key properties of methyl (2S)-3-octoxy-2-(tritylamino)propanoate?
methyl (2S)-3-octoxy-2-(tritylamino)propanoate has a molecular weight of 473.66 g/mol, XLogP of 6.49, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-octoxy-2-(tritylamino)propanoate is sourced from PubChem (CID 10863686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).