tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate

C36H45NO6S — CID 44660523

IUPACtetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@@H](O)c1ccccc1
InChIInChI=1S/C36H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-43-36(40)33(34(38)27-19-14-13-15-20-27)37-44(41,42)28-23-24-30-29-21-16-17-22-31(29)35(39)32(30)26-28/h13-17,19-24,26,33-34,37-38H,2-12,18,25H2,1H3/t33-,34+/m1/s1
InChIKeyXUIXORWVXAHDKN-NOCHOARKSA-N
MW619.82 g/mol
LogP7.52
Rot. Bonds19

About tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate

tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate (PubChem CID 44660523) has the molecular formula C36H45NO6S and a molecular weight of 619.82 g/mol. Its IUPAC name is tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate
PubChem CID44660523
Molecular FormulaC36H45NO6S
Molecular Weight619.82 g/mol
Exact Mass619.30
IUPAC Nametetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@@H](O)c1ccccc1
InChIInChI=1S/C36H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-43-36(40)33(34(38)27-19-14-13-15-20-27)37-44(41,42)28-23-24-30-29-21-16-17-22-31(29)35(39)32(30)26-28/h13-17,19-24,26,33-34,37-38H,2-12,18,25H2,1H3/t33-,34+/m1/s1
InChIKeyXUIXORWVXAHDKN-NOCHOARKSA-N
XLogP7.52
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.82
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate
CID 4275403
tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 98199461
[3-ethoxy-3-oxo-2-[(9-oxofluoren-2-yl)sulfonylamino]-1-phenylpropyl] pentanoate
CID 3111047
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
N-decyl-9,10-dioxoanthracene-2-sulfonamide
CID 18592937
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
hexyl 9,10-dioxoanthracene-2-carboxylate
CID 19860034
(2R,3S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoic acid
CID 1083656

Frequently Asked Questions

What is the IUPAC name of tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate (CID 44660523) is tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate is CCCCCCCCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)[C@@H](O)c1ccccc1.
What is the InChIKey of tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is XUIXORWVXAHDKN-NOCHOARKSA-N. The full InChI is InChI=1S/C36H45NO6S/c1-2-3-4-5-6-7-8-9-10-11-12-18-25-43-36(40)33(34(38)27-19-14-13-15-20-27)37-44(41,42)28-23-24-30-29-21-16-17-22-31(29)35(39)32(30)26-28/h13-17,19-24,26,33-34,37-38H,2-12,18,25H2,1H3/t33-,34+/m1/s1.
What are the key properties of tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate?
tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 619.82 g/mol, XLogP of 7.52, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 44660523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).