methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate

C42H40N2O5S — CID 11571138

IUPACmethyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@](C)(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H40N2O5S/c1-29(43-40(47)49-27-37-35-25-15-13-23-33(35)34-24-14-16-26-36(34)37)38(45)44-41(2,39(46)48-3)28-50-42(30-17-7-4-8-18-30,31-19-9-5-10-20-31)32-21-11-6-12-22-32/h4-26,29,37H,27-28H2,1-3H3,(H,43,47)(H,44,45)/t29-,41-/m0/s1
InChIKeyXJEUMQMGXWTLPX-GJPBYDNQSA-N
MW684.86 g/mol
LogP7.69
Rot. Bonds12

About methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate

methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate (PubChem CID 11571138) has the molecular formula C42H40N2O5S and a molecular weight of 684.86 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate
PubChem CID11571138
Molecular FormulaC42H40N2O5S
Molecular Weight684.86 g/mol
Exact Mass684.27
IUPAC Namemethyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@](C)(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C42H40N2O5S/c1-29(43-40(47)49-27-37-35-25-15-13-23-33(35)34-24-14-16-26-36(34)37)38(45)44-41(2,39(46)48-3)28-50-42(30-17-7-4-8-18-30,31-19-9-5-10-20-31)32-21-11-6-12-22-32/h4-26,29,37H,27-28H2,1-3H3,(H,43,47)(H,44,45)/t29-,41-/m0/s1
InChIKeyXJEUMQMGXWTLPX-GJPBYDNQSA-N
XLogP7.69
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.86
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-hydroxy-2-methylpropanoic acid
CID 165482016
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
9H-fluoren-9-ylmethyl N-[(2R)-2-methyl-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 88927890
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methoxybutanoic acid
CID 165447658
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536
2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid;hydrochloride
CID 77247911
9H-fluoren-9-ylmethyl N-(1-oxo-3-tritylsulfanylpropan-2-yl)carbamate
CID 75982876
9H-fluoren-9-ylmethyl N-[(2R)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 53230059
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
9H-fluoren-9-ylmethyl N-[(2S)-1-[bis[2-[(4-methylphenyl)-diphenylmethyl]sulfanylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127239930

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate (CID 11571138) is methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate is COC(=O)[C@](C)(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](C)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate?
The InChIKey is XJEUMQMGXWTLPX-GJPBYDNQSA-N. The full InChI is InChI=1S/C42H40N2O5S/c1-29(43-40(47)49-27-37-35-25-15-13-23-33(35)34-24-14-16-26-36(34)37)38(45)44-41(2,39(46)48-3)28-50-42(30-17-7-4-8-18-30,31-19-9-5-10-20-31)32-21-11-6-12-22-32/h4-26,29,37H,27-28H2,1-3H3,(H,43,47)(H,44,45)/t29-,41-/m0/s1.
What are the key properties of methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate?
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate has a molecular weight of 684.86 g/mol, XLogP of 7.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-2-methyl-3-tritylsulfanylpropanoate is sourced from PubChem (CID 11571138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).