methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate

C26H23N3O2 — CID 140533275

IUPACmethyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate
SMILES[C-]#[N+]C(C#N)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H23N3O2/c1-28-23(19-27)18-24(25(30)31-2)29-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24,29H,18H2,2H3/t23?,24-/m0/s1
InChIKeyRSRXXEGFFXWRAB-CGAIIQECSA-N
MW409.49 g/mol
LogP4.31
Rot. Bonds8

About methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate

methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate (PubChem CID 140533275) has the molecular formula C26H23N3O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate
PubChem CID140533275
Molecular FormulaC26H23N3O2
Molecular Weight409.49 g/mol
Exact Mass409.18
IUPAC Namemethyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate
SMILES[C-]#[N+]C(C#N)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H23N3O2/c1-28-23(19-27)18-24(25(30)31-2)29-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24,29H,18H2,2H3/t23?,24-/m0/s1
InChIKeyRSRXXEGFFXWRAB-CGAIIQECSA-N
XLogP4.31
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
methyl (2S)-4-methyl-2-(2-tritylhydrazinyl)pentanoate
CID 142662042
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
diethyl (2S)-2-(tritylamino)butanedioate
CID 140997508
3-O-benzyl 1-O,1-O-ditert-butyl (3S)-3-(tritylamino)propane-1,1,3-tricarboxylate
CID 10770354
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate
CID 147964837

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate?
The IUPAC name of methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate (CID 140533275) is methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate.
What is the SMILES notation for methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate?
The canonical SMILES for methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate is [C-]#[N+]C(C#N)C[C@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate?
The InChIKey is RSRXXEGFFXWRAB-CGAIIQECSA-N. The full InChI is InChI=1S/C26H23N3O2/c1-28-23(19-27)18-24(25(30)31-2)29-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17,23-24,29H,18H2,2H3/t23?,24-/m0/s1.
What are the key properties of methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate?
methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate has a molecular weight of 409.49 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate is sourced from PubChem (CID 140533275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).