tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate

C34H45NO7S2 — CID 22853890

IUPACtert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@@H](CSCC(O)COS(=O)(=O)c1ccc(C)cc1)Cc1cccc2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C34H45NO7S2/c1-6-7-15-31(33(38)42-34(3,4)5)35-32(37)27(20-26-13-10-12-25-11-8-9-14-30(25)26)22-43-23-28(36)21-41-44(39,40)29-18-16-24(2)17-19-29/h8-14,16-19,27-28,31,36H,6-7,15,20-23H2,1-5H3,(H,35,37)/t27-,28?,31+/m1/s1
InChIKeyZHFAUPQXUGYAKX-GARSIVQBSA-N
MW643.87 g/mol
LogP5.82
Rot. Bonds16

About tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate

tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate (PubChem CID 22853890) has the molecular formula C34H45NO7S2 and a molecular weight of 643.87 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
PubChem CID22853890
Molecular FormulaC34H45NO7S2
Molecular Weight643.87 g/mol
Exact Mass643.26
IUPAC Nametert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
SMILESCCCC[C@H](NC(=O)[C@@H](CSCC(O)COS(=O)(=O)c1ccc(C)cc1)Cc1cccc2ccccc12)C(=O)OC(C)(C)C
InChIInChI=1S/C34H45NO7S2/c1-6-7-15-31(33(38)42-34(3,4)5)35-32(37)27(20-26-13-10-12-25-11-8-9-14-30(25)26)22-43-23-28(36)21-41-44(39,40)29-18-16-24(2)17-19-29/h8-14,16-19,27-28,31,36H,6-7,15,20-23H2,1-5H3,(H,35,37)/t27-,28?,31+/m1/s1
InChIKeyZHFAUPQXUGYAKX-GARSIVQBSA-N
XLogP5.82
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.87
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[(3-hydroxy-2-methoxypropyl)sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70043064
tert-butyl (2S)-2-[[(2S)-2-(ethylsulfinylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041348
tert-butyl (2S)-2-[[(2S)-2-(2-ethoxycarbonyloxyethylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041703
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-acetyloxy-3-methoxypropyl]sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70044024
tert-butyl (2S)-2-[[(2S)-2-[(2,3-diacetyloxycyclopentyl)sulfonylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate
CID 70041614
(2S)-2-[[(2R)-2-(acetyloxymethyl)-3-naphthalen-1-ylpropanoyl]amino]hexanoic acid
CID 10091476
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
[(2S)-2,5-dihydroxy-5,5-diphenylpentyl] 4-methylbenzenesulfonate
CID 10982826
tert-butyl (2S)-2-[[4-naphthalen-1-yl-3-(1,3,4-thiadiazol-2-ylsulfanyl)butanoyl]amino]hexanoate
CID 67764218
tert-butyl 2-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(4-methylphenyl)sulfonyloxypropanoate
CID 22418852
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The IUPAC name of tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate (CID 22853890) is tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate is CCCC[C@H](NC(=O)[C@@H](CSCC(O)COS(=O)(=O)c1ccc(C)cc1)Cc1cccc2ccccc12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
The InChIKey is ZHFAUPQXUGYAKX-GARSIVQBSA-N. The full InChI is InChI=1S/C34H45NO7S2/c1-6-7-15-31(33(38)42-34(3,4)5)35-32(37)27(20-26-13-10-12-25-11-8-9-14-30(25)26)22-43-23-28(36)21-41-44(39,40)29-18-16-24(2)17-19-29/h8-14,16-19,27-28,31,36H,6-7,15,20-23H2,1-5H3,(H,35,37)/t27-,28?,31+/m1/s1.
What are the key properties of tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate?
tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate has a molecular weight of 643.87 g/mol, XLogP of 5.82, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(2S)-2-[[2-hydroxy-3-(4-methylphenyl)sulfonyloxypropyl]sulfanylmethyl]-3-naphthalen-1-ylpropanoyl]amino]hexanoate is sourced from PubChem (CID 22853890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).