9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate

C44H44N2O4S — CID 149356051

IUPAC9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate
SMILESNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCCCCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H44N2O4S/c45-43(49)40(31-51-44(32-18-6-3-7-19-32,33-20-8-4-9-21-33)34-22-10-5-11-23-34)46-41(47)28-12-1-2-13-29-42(48)50-30-39-37-26-16-14-24-35(37)36-25-15-17-27-38(36)39/h3-11,14-27,39-40H,1-2,12-13,28-31H2,(H2,45,49)(H,46,47)/t40-/m0/s1
InChIKeyYGYVGWLYHZPVJD-FAIXQHPJSA-N
MW696.91 g/mol
LogP8.38
Rot. Bonds17

About 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate

9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate (PubChem CID 149356051) has the molecular formula C44H44N2O4S and a molecular weight of 696.91 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate
PubChem CID149356051
Molecular FormulaC44H44N2O4S
Molecular Weight696.91 g/mol
Exact Mass696.30
IUPAC Name9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate
SMILESNC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCCCCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C44H44N2O4S/c45-43(49)40(31-51-44(32-18-6-3-7-19-32,33-20-8-4-9-21-33)34-22-10-5-11-23-34)46-41(47)28-12-1-2-13-29-42(48)50-30-39-37-26-16-14-24-35(37)36-25-15-17-27-38(36)39/h3-11,14-27,39-40H,1-2,12-13,28-31H2,(H2,45,49)(H,46,47)/t40-/m0/s1
InChIKeyYGYVGWLYHZPVJD-FAIXQHPJSA-N
XLogP8.38
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.91
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 7168037
9H-fluoren-9-ylmethyl (3R)-3-[(2-aminoacetyl)amino]-2-oxo-4-tritylsulfanylbutanoate
CID 175707572
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoate
CID 145269584
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
7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate
CID 175239648
9H-fluoren-9-ylmethyl N-[(2R)-1-(cyclohexylamino)-1-oxo-3-tritylsulfanylpropan-2-yl]carbamate
CID 118626870
(2R)-2-amino-2-methyl-3-sulfanylpropanoic acid;2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-tritylsulfanylpropanoic acid
CID 87985260
22-(9H-fluoren-9-ylmethoxy)-8,15,22-trioxodocosanoic acid
CID 149410071
tert-butyl N-[(5R)-5-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-6-tritylsulfanylhexyl]-N-methylcarbamate
CID 167540455
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[[18-[(2-methylpropan-2-yl)oxy]-18-oxooctadecanoyl]amino]hexanoic acid
CID 121333096

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate (CID 149356051) is 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate is NC(=O)[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)CCCCCCC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate?
The InChIKey is YGYVGWLYHZPVJD-FAIXQHPJSA-N. The full InChI is InChI=1S/C44H44N2O4S/c45-43(49)40(31-51-44(32-18-6-3-7-19-32,33-20-8-4-9-21-33)34-22-10-5-11-23-34)46-41(47)28-12-1-2-13-29-42(48)50-30-39-37-26-16-14-24-35(37)36-25-15-17-27-38(36)39/h3-11,14-27,39-40H,1-2,12-13,28-31H2,(H2,45,49)(H,46,47)/t40-/m0/s1.
What are the key properties of 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate?
9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate has a molecular weight of 696.91 g/mol, XLogP of 8.38, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 8-[[(2R)-1-amino-1-oxo-3-tritylsulfanylpropan-2-yl]amino]-8-oxooctanoate is sourced from PubChem (CID 149356051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).