prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate

C29H28N2O5S — CID 102281212

IUPACprop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate
SMILESC=CCOC(=O)c1ccc(N(CCS)C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H28N2O5S/c1-2-16-35-28(33)20-11-13-21(14-12-20)31(15-17-37)27(32)18-30-29(34)36-19-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26/h2-14,26,37H,1,15-19H2,(H,30,34)
InChIKeyOGVBHQMOCGNGPP-UHFFFAOYSA-N
MW516.62 g/mol
LogP4.83
Rot. Bonds10

About prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate

prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate (PubChem CID 102281212) has the molecular formula C29H28N2O5S and a molecular weight of 516.62 g/mol. Its IUPAC name is prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate
PubChem CID102281212
Molecular FormulaC29H28N2O5S
Molecular Weight516.62 g/mol
Exact Mass516.17
IUPAC Nameprop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate
SMILESC=CCOC(=O)c1ccc(N(CCS)C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C29H28N2O5S/c1-2-16-35-28(33)20-11-13-21(14-12-20)31(15-17-37)27(32)18-30-29(34)36-19-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26/h2-14,26,37H,1,15-19H2,(H,30,34)
InChIKeyOGVBHQMOCGNGPP-UHFFFAOYSA-N
XLogP4.83
TPSA84.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoic acid
CID 132530079
prop-2-enyl 2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethylamino]acetate
CID 23551074
ethyl 4-[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]oxybenzoate
CID 101132857
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]hex-5-enoic acid
CID 178201093
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
9H-fluoren-9-ylmethyl N-(2-aminoethyl)carbamate;prop-2-enyl N-(3-hydroxypropyl)carbamate;hydrobromide
CID 135207393
prop-2-enyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoyl]-(2-tritylsulfanylethyl)amino]benzoate
CID 71490232
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-methylamino]acetic acid
CID 73291902
2-methylbut-3-en-2-yl 2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 91976784
(9H-fluoren-9-ylmethoxycarbonylamino)methyl prop-2-enoate
CID 169286639
methyl 4-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]benzoate
CID 24720878

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate?
The IUPAC name of prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate (CID 102281212) is prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate.
What is the SMILES notation for prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate?
The canonical SMILES for prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate is C=CCOC(=O)c1ccc(N(CCS)C(=O)CNC(=O)OCC2c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate?
The InChIKey is OGVBHQMOCGNGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5S/c1-2-16-35-28(33)20-11-13-21(14-12-20)31(15-17-37)27(32)18-30-29(34)36-19-26-24-9-5-3-7-22(24)23-8-4-6-10-25(23)26/h2-14,26,37H,1,15-19H2,(H,30,34).
What are the key properties of prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate?
prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate has a molecular weight of 516.62 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]-(2-sulfanylethyl)amino]benzoate is sourced from PubChem (CID 102281212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).