methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate

C31H28N2O3 — CID 67997896

IUPACmethyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](COCc1cccc(C#N)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N2O3/c1-35-30(34)29(23-36-22-25-13-11-12-24(20-25)21-32)33-31(26-14-5-2-6-15-26,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h2-20,29,33H,22-23H2,1H3/t29-/m0/s1
InChIKeyCIHLCMPISVPWLT-LJAQVGFWSA-N
MW476.58 g/mol
LogP5.20
Rot. Bonds10

About methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate

methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate (PubChem CID 67997896) has the molecular formula C31H28N2O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
PubChem CID67997896
Molecular FormulaC31H28N2O3
Molecular Weight476.58 g/mol
Exact Mass476.21
IUPAC Namemethyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](COCc1cccc(C#N)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N2O3/c1-35-30(34)29(23-36-22-25-13-11-12-24(20-25)21-32)33-31(26-14-5-2-6-15-26,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h2-20,29,33H,22-23H2,1H3/t29-/m0/s1
InChIKeyCIHLCMPISVPWLT-LJAQVGFWSA-N
XLogP5.20
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-3-[[2-(methoxymethoxy)phenyl]methoxy]-2-(tritylamino)propanoate
CID 67998750
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
3-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651997
(3-cyanophenyl)methyl 2-phenoxypropanoate
CID 24671771
3-(2-aminobutoxymethyl)benzonitrile
CID 82352991
methyl 3-(3-fluorophenoxy)-2-(tritylamino)propanoate
CID 118862708
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
3-[(2-amino-3,3-diphenylpropoxy)methyl]benzonitrile
CID 57048018
methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate
CID 140533275
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
methyl (Z,2S,5S)-2-(2-methylpropyl)-6-phenylmethoxy-4-trimethylsilyloxy-5-(tritylamino)hex-3-enoate
CID 10817856
2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide
CID 15115334

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate (CID 67997896) is methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate is COC(=O)[C@H](COCc1cccc(C#N)c1)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate?
The InChIKey is CIHLCMPISVPWLT-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H28N2O3/c1-35-30(34)29(23-36-22-25-13-11-12-24(20-25)21-32)33-31(26-14-5-2-6-15-26,27-16-7-3-8-17-27)28-18-9-4-10-19-28/h2-20,29,33H,22-23H2,1H3/t29-/m0/s1.
What are the key properties of methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate?
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate has a molecular weight of 476.58 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate is sourced from PubChem (CID 67997896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).