tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C36H49NO8Si — CID 10952417

IUPACtert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CO[C@@H]1C=C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H49NO8Si/c1-34(2,3)44-32(38)28(37-33(39)41-20-27-25-16-12-10-14-23(25)24-15-11-13-17-26(24)27)21-40-31-19-18-29-30(43-31)22-42-46(45-29,35(4,5)6)36(7,8)9/h10-19,27-31H,20-22H2,1-9H3,(H,37,39)/t28-,29+,30+,31-/m0/s1
InChIKeyZJSMEFKPJFJRRL-KQFVITFDSA-N
MW651.87 g/mol
LogP6.99
Rot. Bonds7

About tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 10952417) has the molecular formula C36H49NO8Si and a molecular weight of 651.87 g/mol. Its IUPAC name is tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID10952417
Molecular FormulaC36H49NO8Si
Molecular Weight651.87 g/mol
Exact Mass651.32
IUPAC Nametert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCC(C)(C)OC(=O)[C@H](CO[C@@H]1C=C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H49NO8Si/c1-34(2,3)44-32(38)28(37-33(39)41-20-27-25-16-12-10-14-23(25)24-15-11-13-17-26(24)27)21-40-31-19-18-29-30(43-31)22-42-46(45-29,35(4,5)6)36(7,8)9/h10-19,27-31H,20-22H2,1-9H3,(H,37,39)/t28-,29+,30+,31-/m0/s1
InChIKeyZJSMEFKPJFJRRL-KQFVITFDSA-N
XLogP6.99
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-chloro-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 85305821
tert-butyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-ynoate
CID 72767459
tert-butyl (2S)-4-bromo-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 172529273
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate
CID 138478651
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(propan-2-ylamino)butanoate
CID 54771632
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-propylsulfanylpropanoate
CID 123300059
tert-butyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3R)-2-oxopyrrolidin-3-yl]propanoate
CID 102121682
tert-butyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-pyrrolidin-1-ylbutanoate
CID 169448611
(2R,7R)-7-(9H-fluoren-9-ylmethoxycarbonylamino)-8-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxooctanoic acid
CID 10698505
3-cyclopropyloxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 156691122
(2S)-3-[(2S,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxan-2-yl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 11028939

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 10952417) is tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CC(C)(C)OC(=O)[C@H](CO[C@@H]1C=C[C@H]2O[Si](C(C)(C)C)(C(C)(C)C)OC[C@H]2O1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is ZJSMEFKPJFJRRL-KQFVITFDSA-N. The full InChI is InChI=1S/C36H49NO8Si/c1-34(2,3)44-32(38)28(37-33(39)41-20-27-25-16-12-10-14-23(25)24-15-11-13-17-26(24)27)21-40-31-19-18-29-30(43-31)22-42-46(45-29,35(4,5)6)36(7,8)9/h10-19,27-31H,20-22H2,1-9H3,(H,37,39)/t28-,29+,30+,31-/m0/s1.
What are the key properties of tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 651.87 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-[[(4aR,6S,8aR)-2,2-ditert-butyl-4,4a,6,8a-tetrahydropyrano[3,2-d][1,3,2]dioxasilin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 10952417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).