prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

C36H38N2O10 — CID 101235672

IUPACprop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESC=CCOC(=O)[C@H](CC(=O)NC[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H38N2O10/c1-2-16-44-34(42)27(38-36(43)46-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26)17-30(39)37-18-28-31(40)32(41)33-29(47-28)20-45-35(48-33)21-10-4-3-5-11-21/h2-15,26-29,31-33,35,40-41H,1,16-20H2,(H,37,39)(H,38,43)/t27-,28-,29+,31-,32+,33+,35?/m0/s1
InChIKeyAJFDKNSQVYSVFO-SXKQCEFSSA-N
MW658.70 g/mol
LogP2.73
Rot. Bonds11

About prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate

prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (PubChem CID 101235672) has the molecular formula C36H38N2O10 and a molecular weight of 658.70 g/mol. Its IUPAC name is prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
PubChem CID101235672
Molecular FormulaC36H38N2O10
Molecular Weight658.70 g/mol
Exact Mass658.25
IUPAC Nameprop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
SMILESC=CCOC(=O)[C@H](CC(=O)NC[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C36H38N2O10/c1-2-16-44-34(42)27(38-36(43)46-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26)17-30(39)37-18-28-31(40)32(41)33-29(47-28)20-45-35(48-33)21-10-4-3-5-11-21/h2-15,26-29,31-33,35,40-41H,1,16-20H2,(H,37,39)(H,38,43)/t27-,28-,29+,31-,32+,33+,35?/m0/s1
InChIKeyAJFDKNSQVYSVFO-SXKQCEFSSA-N
XLogP2.73
TPSA161.88 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.70
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate with MolForge

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Related Compounds

(3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoate
CID 7021499
prop-2-enyl (2S)-3-[(1R)-2-acetamido-1-[[(4S)-2-phenyl-4-[(2-sulfanylacetyl)oxymethyl]-1,3-dioxan-5-yl]oxy]ethoxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 122447763
prop-2-enyl 5-[[5-[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoate
CID 176836980
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoic acid
CID 4052587
bis(prop-2-enyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanedioate
CID 102479998
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(3S)-4-oxo-4-prop-2-enoxy-3-(prop-2-enoxycarbonylamino)butyl]sulfanylpropanoic acid
CID 118981726
prop-2-enyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 138502561
(2R,4aR,6R,7R,8R,8aS)-2-phenyl-6-prop-2-enoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol
CID 93477372
tert-butyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10747034
benzyl (2S,3R)-3-[[(2S,4aR,6S,7R,8R,8aR)-7-azido-8-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanoate
CID 10952629
prop-2-enyl (2S)-4-[bis[2-(triphenyl-λ4-sulfanyl)ethyl]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 76853674

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The IUPAC name of prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate (CID 101235672) is prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The canonical SMILES for prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is C=CCOC(=O)[C@H](CC(=O)NC[C@@H]1O[C@@H]2COC(c3ccccc3)O[C@H]2[C@H](O)[C@H]1O)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
The InChIKey is AJFDKNSQVYSVFO-SXKQCEFSSA-N. The full InChI is InChI=1S/C36H38N2O10/c1-2-16-44-34(42)27(38-36(43)46-19-26-24-14-8-6-12-22(24)23-13-7-9-15-25(23)26)17-30(39)37-18-28-31(40)32(41)33-29(47-28)20-45-35(48-33)21-10-4-3-5-11-21/h2-15,26-29,31-33,35,40-41H,1,16-20H2,(H,37,39)(H,38,43)/t27-,28-,29+,31-,32+,33+,35?/m0/s1.
What are the key properties of prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate?
prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate has a molecular weight of 658.70 g/mol, XLogP of 2.73, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-4-[[(4aR,6S,7R,8R,8aS)-7,8-dihydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]methylamino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate is sourced from PubChem (CID 101235672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).