methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate

C32H30BrNO3 — CID 153494053

IUPACmethyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)c2c1CCCO2)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30BrNO3/c1-36-31(35)29(22-23-19-20-28(33)30-27(23)18-11-21-37-30)34-32(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,19-20,29,34H,11,18,21-22H2,1H3/t29-/m0/s1
InChIKeyZEQYADIVIOFCEJ-LJAQVGFWSA-N
MW556.50 g/mol
LogP6.44
Rot. Bonds8

About methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate

methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate (PubChem CID 153494053) has the molecular formula C32H30BrNO3 and a molecular weight of 556.50 g/mol. Its IUPAC name is methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate
PubChem CID153494053
Molecular FormulaC32H30BrNO3
Molecular Weight556.50 g/mol
Exact Mass555.14
IUPAC Namemethyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Br)c2c1CCCO2)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H30BrNO3/c1-36-31(35)29(22-23-19-20-28(33)30-27(23)18-11-21-37-30)34-32(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,19-20,29,34H,11,18,21-22H2,1H3/t29-/m0/s1
InChIKeyZEQYADIVIOFCEJ-LJAQVGFWSA-N
XLogP6.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.50
LogP ≤ 56.44
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

methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-[[2,6-difluoro-4-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]benzoyl]amino]propanoate
CID 151495637
methyl (2S)-3-(1-bromoisoquinolin-4-yl)-2-(tritylamino)propanoate
CID 147964837
[5-methoxy-2,5-dioxo-4-(tritylamino)pentyl]phosphonic acid
CID 23187092
methyl (2S)-3-[4-(4-methylphenoxy)phenyl]-2-(tritylamino)propanoate
CID 101405687
methyl (2S)-4-cyano-4-isocyano-2-(tritylamino)butanoate
CID 140533275
(2R)-4-methoxy-2-(tritylamino)butanoic acid
CID 51341708
methyl (3S)-3-hydroxy-2-(tritylamino)butanoate
CID 59698250
methyl 2-[(2,6-dichlorobenzoyl)amino]-3-[8-(6,6,7,7-tetramethyl-1,5,2-dioxaborepan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 163462406
methyl (2S)-3-phenyl-2-(2-tritylhydrazinyl)propanoate
CID 142662047
methyl (2S)-3-octoxy-2-(tritylamino)propanoate
CID 10863686
methyl (2S)-3-[[2-(methoxymethoxy)phenyl]methoxy]-2-(tritylamino)propanoate
CID 67998750
2-bromo-3-(trifluoromethyl)pyridine;(2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-[3-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-5-yl]propanoic acid;methyl (2S)-2-[[2,6-difluoro-4-[[(1S)-1-phenylethyl]amino]benzoyl]amino]-3-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-chromen-5-yl]propanoate
CID 159123181

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate?
The IUPAC name of methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate (CID 153494053) is methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate is COC(=O)[C@H](Cc1ccc(Br)c2c1CCCO2)NC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate?
The InChIKey is ZEQYADIVIOFCEJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H30BrNO3/c1-36-31(35)29(22-23-19-20-28(33)30-27(23)18-11-21-37-30)34-32(24-12-5-2-6-13-24,25-14-7-3-8-15-25)26-16-9-4-10-17-26/h2-10,12-17,19-20,29,34H,11,18,21-22H2,1H3/t29-/m0/s1.
What are the key properties of methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate?
methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate has a molecular weight of 556.50 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(8-bromo-3,4-dihydro-2H-chromen-5-yl)-2-(tritylamino)propanoate is sourced from PubChem (CID 153494053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).