methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate

C38H33NO4S — CID 145269584

IUPACmethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H33NO4S/c1-42-36(40)35(39-37(41)43-25-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34)26-44-38(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29/h2-24,34-35H,25-26H2,1H3,(H,39,41)/t35-/m1/s1
InChIKeyLCNJTEDEMZMQQD-PGUFJCEWSA-N
MW599.75 g/mol
LogP7.79
Rot. Bonds10

About methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate (PubChem CID 145269584) has the molecular formula C38H33NO4S and a molecular weight of 599.75 g/mol. Its IUPAC name is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
PubChem CID145269584
Molecular FormulaC38H33NO4S
Molecular Weight599.75 g/mol
Exact Mass599.21
IUPAC Namemethyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C38H33NO4S/c1-42-36(40)35(39-37(41)43-25-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34)26-44-38(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29/h2-24,34-35H,25-26H2,1H3,(H,39,41)/t35-/m1/s1
InChIKeyLCNJTEDEMZMQQD-PGUFJCEWSA-N
XLogP7.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.75
LogP ≤ 57.79
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

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
methyl (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoate
CID 101057472
(2R)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 87985260
9H-fluoren-9-ylmethyl N-[(2R)-1-(cyclohexylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 118626870
methyl (2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 46842149
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(trifluoromethylsulfanyl)propanoic acid
CID 155270887
8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate
CID 162144693
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
CID 167540455

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate?
The IUPAC name of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate (CID 145269584) is methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate is COC(=O)[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate?
The InChIKey is LCNJTEDEMZMQQD-PGUFJCEWSA-N. The full InChI is InChI=1S/C38H33NO4S/c1-42-36(40)35(39-37(41)43-25-34-32-23-13-11-21-30(32)31-22-12-14-24-33(31)34)26-44-38(27-15-5-2-6-16-27,28-17-7-3-8-18-28)29-19-9-4-10-20-29/h2-24,34-35H,25-26H2,1H3,(H,39,41)/t35-/m1/s1.
What are the key properties of methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate?
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate has a molecular weight of 599.75 g/mol, XLogP of 7.79, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate is sourced from PubChem (CID 145269584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).