tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate

C32H43NO8 — CID 10951929

IUPACtert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate
SMILESCC(C)(C)OC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)[C@@]1(O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C32H43NO8/c1-29(2,3)40-27(34)24(33(18-21-14-10-8-11-15-21)19-22-16-12-9-13-17-22)32(35)25(23-20-36-30(4,5)38-23)37-28-26(32)39-31(6,7)41-28/h8-17,23-26,28,35H,18-20H2,1-7H3/t23-,24-,25-,26+,28-,32-/m1/s1
InChIKeyWGGSLHAFYGIRPA-KVJKZATMSA-N
MW569.70 g/mol
LogP4.16
Rot. Bonds8

About tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate

tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate (PubChem CID 10951929) has the molecular formula C32H43NO8 and a molecular weight of 569.70 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate
PubChem CID10951929
Molecular FormulaC32H43NO8
Molecular Weight569.70 g/mol
Exact Mass569.30
IUPAC Nametert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate
SMILESCC(C)(C)OC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)[C@@]1(O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C32H43NO8/c1-29(2,3)40-27(34)24(33(18-21-14-10-8-11-15-21)19-22-16-12-9-13-17-22)32(35)25(23-20-36-30(4,5)38-23)37-28-26(32)39-31(6,7)41-28/h8-17,23-26,28,35H,18-20H2,1-7H3/t23-,24-,25-,26+,28-,32-/m1/s1
InChIKeyWGGSLHAFYGIRPA-KVJKZATMSA-N
XLogP4.16
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate with MolForge

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Related Compounds

(2S)-2-(dibenzylamino)-2-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10503210
ethyl (2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-[bis[(1S)-1-phenylethyl]amino]-3-hydroxypropanoate
CID 11341259
tert-butyl 3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973078
tert-butyl 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 138973735
(3R),(2'S)-2'-N-Dibenzylamino-1,2:5,6-diisopropylidene-alpha-D-allofuranos-3-spiro-beta-propiolactone
CID 139055467
tert-butyl (2S,3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxy-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 139093778
ethyl 2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(benzylamino)acetate
CID 146162265
(3S,3aR,6aS)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629043
(3R,3aS,6aR)-1-benzyl-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629044
ethyl (2S,3S)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoate
CID 59065911
(2S,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoic acid
CID 69752761
(2R,3R)-3-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-(dibenzylamino)-3-hydroxypropanoic acid
CID 69752835

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate?
The IUPAC name of tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate (CID 10951929) is tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate.
What is the SMILES notation for tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate?
The canonical SMILES for tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate is CC(C)(C)OC(=O)[C@@H](N(Cc1ccccc1)Cc1ccccc1)[C@@]1(O)[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate?
The InChIKey is WGGSLHAFYGIRPA-KVJKZATMSA-N. The full InChI is InChI=1S/C32H43NO8/c1-29(2,3)40-27(34)24(33(18-21-14-10-8-11-15-21)19-22-16-12-9-13-17-22)32(35)25(23-20-36-30(4,5)38-23)37-28-26(32)39-31(6,7)41-28/h8-17,23-26,28,35H,18-20H2,1-7H3/t23-,24-,25-,26+,28-,32-/m1/s1.
What are the key properties of tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate?
tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate has a molecular weight of 569.70 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-hydroxy-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]-2-(dibenzylamino)acetate is sourced from PubChem (CID 10951929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).