methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

C32H29NO7S — CID 87296825

IUPACmethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCOC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H29NO7S/c1-21-11-17-24(18-12-21)41(36,37)40-23-15-13-22(14-16-23)30(19-31(34)38-2)33-32(35)39-20-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30H,19-20H2,1-2H3,(H,33,35)
InChIKeyQSNBFLOSCLDTMH-UHFFFAOYSA-N
MW571.65 g/mol
LogP5.91
Rot. Bonds9

About methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate

methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (PubChem CID 87296825) has the molecular formula C32H29NO7S and a molecular weight of 571.65 g/mol. Its IUPAC name is methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
PubChem CID87296825
Molecular FormulaC32H29NO7S
Molecular Weight571.65 g/mol
Exact Mass571.17
IUPAC Namemethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
SMILESCOC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H29NO7S/c1-21-11-17-24(18-12-21)41(36,37)40-23-15-13-22(14-16-23)30(19-31(34)38-2)33-32(35)39-20-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30H,19-20H2,1-2H3,(H,33,35)
InChIKeyQSNBFLOSCLDTMH-UHFFFAOYSA-N
XLogP5.91
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate with MolForge

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Related Compounds

tert-butyl 3-[4-(benzenesulfonyloxy)phenyl]-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 87297882
ethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 23034314
1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298347
1-O-(9H-fluoren-9-ylmethyl) 5-O-propan-2-yl 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]pentanedioate
CID 87542228
lithium (3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 170576317
4-O-benzyl 1-O-(9H-fluoren-9-ylmethyl) 2-amino-3-[4-(4-methylphenyl)sulfonyloxyphenyl]butanedioate
CID 87298720
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methylphenyl)sulfonyloxyphenyl]propanoate
CID 87298150
bis(4-methylphenyl)methanol;9H-fluoren-9-ylmethyl N-[bis(4-methylphenyl)methyl]carbamate
CID 158360660
3-[4-(4-methylphenyl)sulfonyloxyphenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 23034284
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
CID 129219801
2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxy-4-oxobutane-1-sulfonic acid
CID 129204697
(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 7158569

Frequently Asked Questions

What is the IUPAC name of methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The IUPAC name of methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate (CID 87296825) is methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate.
What is the SMILES notation for methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The canonical SMILES for methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
The InChIKey is QSNBFLOSCLDTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO7S/c1-21-11-17-24(18-12-21)41(36,37)40-23-15-13-22(14-16-23)30(19-31(34)38-2)33-32(35)39-20-29-27-9-5-3-7-25(27)26-8-4-6-10-28(26)29/h3-18,29-30H,19-20H2,1-2H3,(H,33,35).
What are the key properties of methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate?
methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate has a molecular weight of 571.65 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoate is sourced from PubChem (CID 87296825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).