tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

C30H45NO5S — CID 98199461

IUPACtetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C30H45NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-17-24-36-30(33)28(29(32)26-18-15-14-16-19-26)31-37(34,35)27-22-20-25(2)21-23-27/h14-16,18-23,28-29,31-32H,3-13,17,24H2,1-2H3/t28-,29-/m1/s1
InChIKeyUTIVHWRGNKJPEC-FQLXRVMXSA-N
MW531.76 g/mol
LogP6.62
Rot. Bonds19

About tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate

tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 98199461) has the molecular formula C30H45NO5S and a molecular weight of 531.76 g/mol. Its IUPAC name is tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID98199461
Molecular FormulaC30H45NO5S
Molecular Weight531.76 g/mol
Exact Mass531.30
IUPAC Nametetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCCCCCCCCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccccc1
InChIInChI=1S/C30H45NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-17-24-36-30(33)28(29(32)26-18-15-14-16-19-26)31-37(34,35)27-22-20-25(2)21-23-27/h14-16,18-23,28-29,31-32H,3-13,17,24H2,1-2H3/t28-,29-/m1/s1
InChIKeyUTIVHWRGNKJPEC-FQLXRVMXSA-N
XLogP6.62
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 3751580
tetradecyl (2R,3S)-3-hydroxy-2-[(9-oxofluoren-2-yl)sulfonylamino]-3-phenylpropanoate
CID 44660523
ethyl (2R,3S)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375482
ethyl (2S,3R)-2-(benzenesulfonamido)-3-hydroxy-3-phenylpropanoate
CID 7375481
tetradecyl 2-(9H-fluoren-2-ylsulfonylamino)-3-hydroxy-3-phenylpropanoate
CID 4275403
ethyl 3-hydroxy-2-(naphthalen-2-ylsulfonylamino)-3-phenylpropanoate
CID 4533317
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
butyl (2S)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 24670806
ethyl 3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-5-phenylpent-4-ynoate
CID 15533210
(2S,3S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[(1R)-1-phenylethyl]pentanamide
CID 126339303
ethyl 2-(benzenesulfonamido)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 139746749
benzyl (2S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 22215096

Frequently Asked Questions

What is the IUPAC name of tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 98199461) is tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is CCCCCCCCCCCCCCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](O)c1ccccc1.
What is the InChIKey of tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is UTIVHWRGNKJPEC-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H45NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-17-24-36-30(33)28(29(32)26-18-15-14-16-19-26)31-37(34,35)27-22-20-25(2)21-23-27/h14-16,18-23,28-29,31-32H,3-13,17,24H2,1-2H3/t28-,29-/m1/s1.
What are the key properties of tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 531.76 g/mol, XLogP of 6.62, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 98199461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).