tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate

C27H37NO5S — CID 11038252

IUPACtert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate
SMILESCc1ccc([S@](=O)N[C@@H](CCCCOCc2ccccc2)CC(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37NO5S/c1-21-13-15-25(16-14-21)34(31)28-23(18-24(29)19-26(30)33-27(2,3)4)12-8-9-17-32-20-22-10-6-5-7-11-22/h5-7,10-11,13-16,23,28H,8-9,12,17-20H2,1-4H3/t23-,34-/m0/s1
InChIKeyIVRGRLSKCIHSII-HUBRWUETSA-N
MW487.66 g/mol
LogP5.05
Rot. Bonds14

About tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate

tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate (PubChem CID 11038252) has the molecular formula C27H37NO5S and a molecular weight of 487.66 g/mol. Its IUPAC name is tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate.

Molecular Properties

Compound Nametert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate
PubChem CID11038252
Molecular FormulaC27H37NO5S
Molecular Weight487.66 g/mol
Exact Mass487.24
IUPAC Nametert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate
SMILESCc1ccc([S@](=O)N[C@@H](CCCCOCc2ccccc2)CC(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H37NO5S/c1-21-13-15-25(16-14-21)34(31)28-23(18-24(29)19-26(30)33-27(2,3)4)12-8-9-17-32-20-22-10-6-5-7-11-22/h5-7,10-11,13-16,23,28H,8-9,12,17-20H2,1-4H3/t23-,34-/m0/s1
InChIKeyIVRGRLSKCIHSII-HUBRWUETSA-N
XLogP5.05
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl 3-oxo-4-phenylmethoxybutanoate
CID 12035485
N-[(1S,3R)-1-(3,4-dimethoxyphenyl)-3-hydroxy-5-oxo-9-phenylmethoxynonyl]-4-methylbenzenesulfinamide
CID 101073014
2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylmethoxyhexoxy]acetate
CID 86647244
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-7-phenylmethoxyheptanoate
CID 10322125
tert-butyl 3-oxo-5-phenylmethoxynonanoate
CID 57272843
tert-butyl 2-acetamido-7-phenylmethoxyheptanoate
CID 131871303
ethyl (5R)-5-hydroxy-3-oxo-7-phenylmethoxyheptanoate
CID 134833162
ethyl 3,3-dimethyl-2-(4-phenylmethoxybutylsulfinylamino)butanoate
CID 102517360
tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
CID 177188889
tert-butyl N-[(2R)-3-oxo-6-phenylmethoxyhexan-2-yl]carbamate
CID 165468645

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate?
The IUPAC name of tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate (CID 11038252) is tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate.
What is the SMILES notation for tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate?
The canonical SMILES for tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate is Cc1ccc([S@](=O)N[C@@H](CCCCOCc2ccccc2)CC(=O)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate?
The InChIKey is IVRGRLSKCIHSII-HUBRWUETSA-N. The full InChI is InChI=1S/C27H37NO5S/c1-21-13-15-25(16-14-21)34(31)28-23(18-24(29)19-26(30)33-27(2,3)4)12-8-9-17-32-20-22-10-6-5-7-11-22/h5-7,10-11,13-16,23,28H,8-9,12,17-20H2,1-4H3/t23-,34-/m0/s1.
What are the key properties of tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate?
tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate has a molecular weight of 487.66 g/mol, XLogP of 5.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-[[(S)-(4-methylphenyl)sulfinyl]amino]-3-oxo-9-phenylmethoxynonanoate is sourced from PubChem (CID 11038252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).