8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate

C48H49NO7S — CID 162144693

IUPAC8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate
SMILESCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C48H49NO7S/c1-47(2,3)56-45(52)43(49-46(53)55-31-42-40-26-16-14-24-38(40)39-25-15-17-27-41(39)42)29-28-37(50)30-33(44(51)54-4)32-57-48(34-18-8-5-9-19-34,35-20-10-6-11-21-35)36-22-12-7-13-23-36/h5-27,33,42-43H,28-32H2,1-4H3,(H,49,53)
InChIKeySGKTZJUUZLFNNV-UHFFFAOYSA-N
MW783.99 g/mol
LogP9.49
Rot. Bonds16

About 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate

8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate (PubChem CID 162144693) has the molecular formula C48H49NO7S and a molecular weight of 783.99 g/mol. Its IUPAC name is 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate.

Molecular Properties

Compound Name8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate
PubChem CID162144693
Molecular FormulaC48H49NO7S
Molecular Weight783.99 g/mol
Exact Mass783.32
IUPAC Name8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate
SMILESCOC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C
InChIInChI=1S/C48H49NO7S/c1-47(2,3)56-45(52)43(49-46(53)55-31-42-40-26-16-14-24-38(40)39-25-15-17-27-41(39)42)29-28-37(50)30-33(44(51)54-4)32-57-48(34-18-8-5-9-19-34,35-20-10-6-11-21-35)36-22-12-7-13-23-36/h5-27,33,42-43H,28-32H2,1-4H3,(H,49,53)
InChIKeySGKTZJUUZLFNNV-UHFFFAOYSA-N
XLogP9.49
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.99
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
(2R)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 87985260
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
CID 167540455
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
2-(9H-fluoren-9-ylmethoxycarbonylamino)-12-[(2-methylpropan-2-yl)oxy]-8,12-dioxo-11-(tritylamino)dodecanoic acid
CID 147154016
4-O-tert-butyl 1-O-methyl (2R)-2-[[(2S,7R)-7-[[(2R)-4-(9H-fluoren-9-ylmethoxy)-2-methyl-4-oxobutanoyl]amino]-8-methoxy-2-[(2-methoxy-2-oxoethyl)carbamoyl]-4,8-dioxooctyl]sulfanylmethyl]butanedioate
CID 157434902
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate?
The IUPAC name of 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate (CID 162144693) is 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate.
What is the SMILES notation for 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate?
The canonical SMILES for 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate is COC(=O)C(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)CC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(C)(C)C.
What is the InChIKey of 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate?
The InChIKey is SGKTZJUUZLFNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H49NO7S/c1-47(2,3)56-45(52)43(49-46(53)55-31-42-40-26-16-14-24-38(40)39-25-15-17-27-41(39)42)29-28-37(50)30-33(44(51)54-4)32-57-48(34-18-8-5-9-19-34,35-20-10-6-11-21-35)36-22-12-7-13-23-36/h5-27,33,42-43H,28-32H2,1-4H3,(H,49,53).
What are the key properties of 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate?
8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate has a molecular weight of 783.99 g/mol, XLogP of 9.49, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 1-O-methyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-2-(tritylsulfanylmethyl)octanedioate is sourced from PubChem (CID 162144693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).