(3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C27H33NO5S2 — CID 75220938

IUPAC(3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC1(COC(=O)C(CSSC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)COC1
InChIInChI=1S/C27H33NO5S2/c1-26(2,3)35-34-14-23(24(29)33-17-27(4)15-31-16-27)28-25(30)32-13-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,22-23H,13-17H2,1-4H3,(H,28,30)
InChIKeyVSMIHUQSZJCVTJ-UHFFFAOYSA-N
MW515.70 g/mol
LogP5.65
Rot. Bonds9

About (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

(3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 75220938) has the molecular formula C27H33NO5S2 and a molecular weight of 515.70 g/mol. Its IUPAC name is (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID75220938
Molecular FormulaC27H33NO5S2
Molecular Weight515.70 g/mol
Exact Mass515.18
IUPAC Name(3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC1(COC(=O)C(CSSC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)COC1
InChIInChI=1S/C27H33NO5S2/c1-26(2,3)35-34-14-23(24(29)33-17-27(4)15-31-16-27)28-25(30)32-13-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,22-23H,13-17H2,1-4H3,(H,28,30)
InChIKeyVSMIHUQSZJCVTJ-UHFFFAOYSA-N
XLogP5.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2-chlorophenyl)-diphenylmethyl] (2R)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 102507999
(2S)-7-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)heptanoic acid
CID 54566999
9H-fluoren-9-ylmethyl N-[(2R)-3-tert-butylsulfanyl-1-fluoro-1-oxopropan-2-yl]carbamate
CID 15225631
3-(3,3-dimethylcyclobutyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 122240317
2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane
CID 158101059
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
methyl (2R)-2-[[(2S,3S,6R)-6-[[[(2S)-3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]methyl]-3-hydroxyoxane-2-carbonyl]amino]-4-methylpentanoate
CID 12021141
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
9H-fluoren-9-ylmethyl N-[(2R)-1-tert-butylsulfanyl-3-methylbutan-2-yl]carbamate
CID 165172999
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-methylbutan-2-ylsulfanyl)propanoic acid
CID 123134018
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-methylcyclohexyl)propanoic acid
CID 165485041
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059

Frequently Asked Questions

What is the IUPAC name of (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 75220938) is (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC1(COC(=O)C(CSSC(C)(C)C)NC(=O)OCC2c3ccccc3-c3ccccc32)COC1.
What is the InChIKey of (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is VSMIHUQSZJCVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5S2/c1-26(2,3)35-34-14-23(24(29)33-17-27(4)15-31-16-27)28-25(30)32-13-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,22-23H,13-17H2,1-4H3,(H,28,30).
What are the key properties of (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
(3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 515.70 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyloxetan-3-yl)methyl 3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 75220938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).