methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate

C20H27NO8 — CID 10811468

IUPACmethyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C20H27NO8/c1-20(2)28-17-15(23)16(27-18(17)29-20)13(9-10-14(22)25-3)21-19(24)26-11-12-7-5-4-6-8-12/h4-8,13,15-18,23H,9-11H2,1-3H3,(H,21,24)/t13-,15+,16-,17-,18-/m1/s1
InChIKeyNXOMBTCAKUHCPE-REEYDVFISA-N
MW409.44 g/mol
LogP1.47
Rot. Bonds7

About methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate

methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate (PubChem CID 10811468) has the molecular formula C20H27NO8 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate
PubChem CID10811468
Molecular FormulaC20H27NO8
Molecular Weight409.44 g/mol
Exact Mass409.17
IUPAC Namemethyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)CC[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C20H27NO8/c1-20(2)28-17-15(23)16(27-18(17)29-20)13(9-10-14(22)25-3)21-19(24)26-11-12-7-5-4-6-8-12/h4-8,13,15-18,23H,9-11H2,1-3H3,(H,21,24)/t13-,15+,16-,17-,18-/m1/s1
InChIKeyNXOMBTCAKUHCPE-REEYDVFISA-N
XLogP1.47
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate with MolForge

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Related Compounds

benzyl N-[(1S,2S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,3-dihydroxypropan-2-yl]carbamate
CID 11326560
benzyl N-[(1S)-2-hydroxy-1-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethyl]carbamate
CID 11101929
methyl 2-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-2-hydroxyacetate
CID 13292453
dibenzyl (2R)-2-[[(1S,2S,6S,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carbonyl]amino]pentanedioate
CID 124714676
benzyl N-[(1R,2S)-1-[(3aS,6R,6aS)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-1,3-dihydroxypropan-2-yl]carbamate
CID 102173031
[2-[(5R)-2,2-dimethyl-6-[2-(phenylmethoxycarbonylamino)acetyl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[2-(phenylmethoxycarbonylamino)acetyl]oxyethyl] 2-(phenylmethoxycarbonylamino)acetate
CID 44661813
methyl (3R)-3-[[(3S)-3-[[(3R)-3-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-[[(3S)-3-[[(3R)-3-[[(3S)-3-[(3aS,4R,6R,6aR)-6-(aminomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]amino]propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoyl]amino]-3-[(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoate
CID 25171352
benzyl N-[(2S)-4-[(3aR,5S,6S)-5-(hydroxymethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]-3-oxo-1-phenylbutan-2-yl]carbamate;benzyl N-[(2S)-4-[(2S,3R,5R)-4-hydroxy-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]-3-oxo-1-phenylbutan-2-yl]carbamate
CID 158289848
methyl 5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 138593284
methyl (3S)-3-[(3aR,5R,6R,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-(benzylamino)propanoate
CID 71489337
methyl (3aR,6S,7R)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carboxylate
CID 71166517
benzyl N-[2-phenyl-1-[3-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]oxiran-2-yl]ethyl]carbamate
CID 18759082

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate (CID 10811468) is methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate is COC(=O)CC[C@@H](NC(=O)OCc1ccccc1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is NXOMBTCAKUHCPE-REEYDVFISA-N. The full InChI is InChI=1S/C20H27NO8/c1-20(2)28-17-15(23)16(27-18(17)29-20)13(9-10-14(22)25-3)21-19(24)26-11-12-7-5-4-6-8-12/h4-8,13,15-18,23H,9-11H2,1-3H3,(H,21,24)/t13-,15+,16-,17-,18-/m1/s1.
What are the key properties of methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate?
methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 409.44 g/mol, XLogP of 1.47, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-4-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 10811468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).